Molecule SMILES: CC1(O)C2CC2CC1=O
Rotational constants A, B, C (GHz): 2.23179, 1.76592, 1.39907
Dipole moment mu (Debye): 1.7026
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1022.0593
Zero-point vibrational energy (Hartree): 0.158544
Internal energy at 0 K (Hartree): -423.04768
Internal energy at 298.15 K (Hartree): -423.039189
Enthalpy at 298.15 K (Hartree): -423.038245
Free energy at 298.15 K (Hartree): -423.080378
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -1875.2403654921
Atomization energy at 298.15 K (kcal/mol): -1886.7990812721
Atomization enthalpy at 298.15 K (kcal/mol): -1897.46798929
Atomization free energy at 298.15 K (kcal/mol): -1746.2477329251