Molecule SMILES: CC1CC2C(CO)C12C
Rotational constants A, B, C (GHz): 2.12913, 1.24621, 1.08691
Dipole moment mu (Debye): 1.8734
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1300.5274
Zero-point vibrational energy (Hartree): 0.204961
Internal energy at 0 K (Hartree): -388.26201
Internal energy at 298.15 K (Hartree): -388.252059
Enthalpy at 298.15 K (Hartree): -388.251115
Free energy at 298.15 K (Hartree): -388.296462
Heat capacity at 298.15 K (cal/mol K): 37.719
Atomization energy at 0 K (kcal/mol): -2145.724982397
Atomization energy at 298.15 K (kcal/mol): -2159.9223735221
Atomization enthalpy at 298.15 K (kcal/mol): -2172.96326556
Atomization free energy at 298.15 K (kcal/mol): -1991.3471007441