Molecule SMILES: CC1C2OC(=O)C12CO
Rotational constants A, B, C (GHz): 2.37396, 1.4829, 1.17123
Dipole moment mu (Debye): 3.6365
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1106.7913
Zero-point vibrational energy (Hartree): 0.134566
Internal energy at 0 K (Hartree): -458.956199
Internal energy at 298.15 K (Hartree): -458.947407
Enthalpy at 298.15 K (Hartree): -458.946463
Free energy at 298.15 K (Hartree): -458.990047
Heat capacity at 298.15 K (cal/mol K): 31.938
Atomization energy at 0 K (kcal/mol): -1681.5019818141
Atomization energy at 298.15 K (kcal/mol): -1691.0940843881
Atomization enthalpy at 298.15 K (kcal/mol): -1700.577000396
Atomization free energy at 298.15 K (kcal/mol): -1566.3459226971