Molecule SMILES: CC(CCC1CO1)=NO
Rotational constants A, B, C (GHz): 5.07423, 0.61658, 0.59086
Dipole moment mu (Debye): 1.5082
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1873.8939
Zero-point vibrational energy (Hartree): 0.16816
Internal energy at 0 K (Hartree): -440.226867
Internal energy at 298.15 K (Hartree): -440.216617
Enthalpy at 298.15 K (Hartree): -440.215673
Free energy at 298.15 K (Hartree): -440.263599
Heat capacity at 298.15 K (cal/mol K): 36.055
Atomization energy at 0 K (kcal/mol): -1838.7350294171
Atomization energy at 298.15 K (kcal/mol): -1850.0778821011
Atomization enthalpy at 298.15 K (kcal/mol): -1861.339786124
Atomization free energy at 298.15 K (kcal/mol): -1705.2801803511