Molecule SMILES: CC(CO)CC1CC1O
Rotational constants A, B, C (GHz): 3.39029, 0.71551, 0.65757
Dipole moment mu (Debye): 1.0073
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1772.4853
Zero-point vibrational energy (Hartree): 0.203676
Internal energy at 0 K (Hartree): -425.403678
Internal energy at 298.15 K (Hartree): -425.39286
Enthalpy at 298.15 K (Hartree): -425.391916
Free energy at 298.15 K (Hartree): -425.440151
Heat capacity at 298.15 K (cal/mol K): 39.523
Atomization energy at 0 K (kcal/mol): -2097.9470746461
Atomization energy at 298.15 K (kcal/mol): -2111.599787959
Atomization enthalpy at 298.15 K (kcal/mol): -2124.640679997
Atomization free energy at 298.15 K (kcal/mol): -1944.58136501