Molecule SMILES: C1CO1
Rotational constants A, B, C (GHz): 25.77385, 22.12109, 14.18066
Dipole moment mu (Debye): 1.7675
Isotropic polarizability alpha (Bohr^3): 24.04
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.1042
HOMO-LUMO gap (Hartree): 0.3724
Electronic spatial extent r2 (Bohr^2): 129.891
Zero-point vibrational energy (Hartree): 0.057289
Internal energy at 0 K (Hartree): -153.742562
Internal energy at 298.15 K (Hartree): -153.73941
Enthalpy at 298.15 K (Hartree): -153.738466
Free energy at 298.15 K (Hartree): -153.766642
Heat capacity at 298.15 K (cal/mol K): 9.176
Atomization energy at 0 K (kcal/mol): -617.059092623
Atomization energy at 298.15 K (kcal/mol): -621.302308481
Atomization enthalpy at 298.15 K (kcal/mol): -624.859029493
Atomization free energy at 298.15 K (kcal/mol): -577.790206912