Molecule SMILES: CC1=CCC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.47755, 1.15232, 1.03075
Dipole moment mu (Debye): 3.2484
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1223.1435
Zero-point vibrational energy (Hartree): 0.158968
Internal energy at 0 K (Hartree): -385.913801
Internal energy at 298.15 K (Hartree): -385.905431
Enthalpy at 298.15 K (Hartree): -385.904487
Free energy at 298.15 K (Hartree): -385.946633
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1927.905940844
Atomization energy at 298.15 K (kcal/mol): -1939.5412127221
Atomization enthalpy at 298.15 K (kcal/mol): -1950.21012074
Atomization free energy at 298.15 K (kcal/mol): -1799.2534181551