Molecule SMILES: CC(O)CC1C2CCC12
Rotational constants A, B, C (GHz): 3.33475, 0.95954, 0.91001
Dipole moment mu (Debye): 1.2194
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1429.8782
Zero-point vibrational energy (Hartree): 0.205424
Internal energy at 0 K (Hartree): -388.260718
Internal energy at 298.15 K (Hartree): -388.25118
Enthalpy at 298.15 K (Hartree): -388.250236
Free energy at 298.15 K (Hartree): -388.29559
Heat capacity at 298.15 K (cal/mol K): 36.443
Atomization energy at 0 K (kcal/mol): -2144.914240769
Atomization energy at 298.15 K (kcal/mol): -2159.370793111
Atomization enthalpy at 298.15 K (kcal/mol): -2172.411685149
Atomization free energy at 298.15 K (kcal/mol): -1990.799912896