Molecule SMILES: CCC1(O)CC1CO
Rotational constants A, B, C (GHz): 3.73528, 1.1439, 1.02373
Dipole moment mu (Debye): 1.9037
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1222.7813
Zero-point vibrational energy (Hartree): 0.174697
Internal energy at 0 K (Hartree): -386.119357
Internal energy at 298.15 K (Hartree): -386.109696
Enthalpy at 298.15 K (Hartree): -386.108752
Free energy at 298.15 K (Hartree): -386.153668
Heat capacity at 298.15 K (cal/mol K): 35.252
Atomization energy at 0 K (kcal/mol): -1823.723759119
Atomization energy at 298.15 K (kcal/mol): -1835.436214604
Atomization enthalpy at 298.15 K (kcal/mol): -1846.698746136
Atomization free energy at 298.15 K (kcal/mol): -1691.499455202