Molecule SMILES: OC1(CCC11CO1)C=O
Rotational constants A, B, C (GHz): 2.42918, 1.47468, 1.29426
Dipole moment mu (Debye): 2.5961
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1053.1535
Zero-point vibrational energy (Hartree): 0.133801
Internal energy at 0 K (Hartree): -458.938058
Internal energy at 298.15 K (Hartree): -458.929663
Enthalpy at 298.15 K (Hartree): -458.928719
Free energy at 298.15 K (Hartree): -458.971093
Heat capacity at 298.15 K (cal/mol K): 31.669
Atomization energy at 0 K (kcal/mol): -1670.1183410451
Atomization energy at 298.15 K (kcal/mol): -1679.959564692
Atomization enthalpy at 298.15 K (kcal/mol): -1689.4424807
Atomization free energy at 298.15 K (kcal/mol): -1554.4521171111