Molecule SMILES: CC12OC1C1C(C=O)C21
Rotational constants A, B, C (GHz): 2.90035, 1.46574, 1.29273
Dipole moment mu (Debye): 4.3902
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1038.0929
Zero-point vibrational energy (Hartree): 0.133591
Internal energy at 0 K (Hartree): -421.757433
Internal energy at 298.15 K (Hartree): -421.749443
Enthalpy at 298.15 K (Hartree): -421.748498
Free energy at 298.15 K (Hartree): -421.790018
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -1693.4503806831
Atomization energy at 298.15 K (kcal/mol): -1703.5463729841
Atomization enthalpy at 298.15 K (kcal/mol): -1713.028661483
Atomization free energy at 298.15 K (kcal/mol): -1577.757801371