Molecule SMILES: CCC1(C)CC1(O)C=O
Rotational constants A, B, C (GHz): 2.66886, 1.1989, 0.96897
Dipole moment mu (Debye): 2.2747
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1297.8323
Zero-point vibrational energy (Hartree): 0.179008
Internal energy at 0 K (Hartree): -424.22989
Internal energy at 298.15 K (Hartree): -424.21958
Enthalpy at 298.15 K (Hartree): -424.218636
Free energy at 298.15 K (Hartree): -424.264679
Heat capacity at 298.15 K (cal/mol K): 38.391
Atomization energy at 0 K (kcal/mol): -1989.2361604681
Atomization energy at 298.15 K (kcal/mol): -2001.4305428651
Atomization enthalpy at 298.15 K (kcal/mol): -2013.285442893
Atomization free energy at 298.15 K (kcal/mol): -1848.1846874481