Molecule SMILES: CC(=NO)C1CCO1
Rotational constants A, B, C (GHz): 4.08101, 1.37116, 1.13074
Dipole moment mu (Debye): 1.1905
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1062.5716
Zero-point vibrational energy (Hartree): 0.140628
Internal energy at 0 K (Hartree): -400.939473
Internal energy at 298.15 K (Hartree): -400.930841
Enthalpy at 298.15 K (Hartree): -400.929896
Free energy at 298.15 K (Hartree): -400.973688
Heat capacity at 298.15 K (cal/mol K): 30.223
Atomization energy at 0 K (kcal/mol): -1562.5833787331
Atomization energy at 298.15 K (kcal/mol): -1572.275255238
Atomization enthalpy at 298.15 K (kcal/mol): -1581.758171246
Atomization free energy at 298.15 K (kcal/mol): -1450.047169691