Molecule SMILES: CC1CCC2CC12C=O
Rotational constants A, B, C (GHz): 2.38561, 1.51011, 1.1143
Dipole moment mu (Debye): 3.0253
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1168.2008
Zero-point vibrational energy (Hartree): 0.182999
Internal energy at 0 K (Hartree): -387.116142
Internal energy at 298.15 K (Hartree): -387.107483
Enthalpy at 298.15 K (Hartree): -387.106538
Free energy at 298.15 K (Hartree): -387.149205
Heat capacity at 298.15 K (cal/mol K): 33.49
Atomization energy at 0 K (kcal/mol): -2054.5341194991
Atomization energy at 298.15 K (kcal/mol): -2067.7651467641
Atomization enthalpy at 298.15 K (kcal/mol): -2079.619419283
Atomization free energy at 298.15 K (kcal/mol): -1912.6555896171