Molecule SMILES: CC(O)C1(C)CCC1O
Rotational constants A, B, C (GHz): 2.23357, 1.34604, 1.16617
Dipole moment mu (Debye): 1.9989
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1224.5279
Zero-point vibrational energy (Hartree): 0.203493
Internal energy at 0 K (Hartree): -425.413288
Internal energy at 298.15 K (Hartree): -425.402844
Enthalpy at 298.15 K (Hartree): -425.4019
Free energy at 298.15 K (Hartree): -425.447892
Heat capacity at 298.15 K (cal/mol K): 39.88
Atomization energy at 0 K (kcal/mol): -2103.9774361361
Atomization energy at 298.15 K (kcal/mol): -2117.8648378151
Atomization enthalpy at 298.15 K (kcal/mol): -2130.905729853
Atomization free energy at 298.15 K (kcal/mol): -1949.4389121791