Molecule SMILES: OCCC1CC(C1)=NO
Rotational constants A, B, C (GHz): 6.36305, 0.59877, 0.5706
Dipole moment mu (Debye): 1.6383
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1897.0764
Zero-point vibrational energy (Hartree): 0.168879
Internal energy at 0 K (Hartree): -440.226639
Internal energy at 298.15 K (Hartree): -440.216676
Enthalpy at 298.15 K (Hartree): -440.215732
Free energy at 298.15 K (Hartree): -440.262543
Heat capacity at 298.15 K (cal/mol K): 35.922
Atomization energy at 0 K (kcal/mol): -1838.5919573651
Atomization energy at 298.15 K (kcal/mol): -1850.114905132
Atomization enthalpy at 298.15 K (kcal/mol): -1861.376809155
Atomization free energy at 298.15 K (kcal/mol): -1704.617530847