Molecule SMILES: CC1CC2CC(CO)C12
Rotational constants A, B, C (GHz): 2.37918, 1.30992, 0.99795
Dipole moment mu (Debye): 1.2701
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1289.9871
Zero-point vibrational energy (Hartree): 0.206195
Internal energy at 0 K (Hartree): -388.255848
Internal energy at 298.15 K (Hartree): -388.246556
Enthalpy at 298.15 K (Hartree): -388.245611
Free energy at 298.15 K (Hartree): -388.29009
Heat capacity at 298.15 K (cal/mol K): 35.686
Atomization energy at 0 K (kcal/mol): -2141.8582719391
Atomization energy at 298.15 K (kcal/mol): -2156.4691914951
Atomization enthalpy at 298.15 K (kcal/mol): -2169.509456024
Atomization free energy at 298.15 K (kcal/mol): -1987.3486133961