Molecule SMILES: CC12CC1(C=O)C1CC21
Rotational constants A, B, C (GHz): 2.55333, 1.60446, 1.34338
Dipole moment mu (Debye): 2.9961
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1037.9469
Zero-point vibrational energy (Hartree): 0.158592
Internal energy at 0 K (Hartree): -385.866519
Internal energy at 298.15 K (Hartree): -385.85827
Enthalpy at 298.15 K (Hartree): -385.857326
Free energy at 298.15 K (Hartree): -385.899008
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1898.236060306
Atomization energy at 298.15 K (kcal/mol): -1909.9472607731
Atomization enthalpy at 298.15 K (kcal/mol): -1920.616168791
Atomization free energy at 298.15 K (kcal/mol): -1769.36830203