Molecule SMILES: CC(O)C1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.18194, 1.40507, 1.2287
Dipole moment mu (Debye): 2.933
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1167.4139
Zero-point vibrational energy (Hartree): 0.181073
Internal energy at 0 K (Hartree): -424.229203
Internal energy at 298.15 K (Hartree): -424.21968
Enthalpy at 298.15 K (Hartree): -424.218736
Free energy at 298.15 K (Hartree): -424.263253
Heat capacity at 298.15 K (cal/mol K): 35.919
Atomization energy at 0 K (kcal/mol): -1988.8050617851
Atomization energy at 298.15 K (kcal/mol): -2001.4932937651
Atomization enthalpy at 298.15 K (kcal/mol): -2013.348193793
Atomization free energy at 298.15 K (kcal/mol): -1847.289859614