Molecule SMILES: CN1CC(O)C(C1)=NO
Rotational constants A, B, C (GHz): 2.5086, 1.31559, 1.0495
Dipole moment mu (Debye): 1.1486
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1198.2266
Zero-point vibrational energy (Hartree): 0.158668
Internal energy at 0 K (Hartree): -456.29011
Internal energy at 298.15 K (Hartree): -456.2809
Enthalpy at 298.15 K (Hartree): -456.279956
Free energy at 298.15 K (Hartree): -456.324243
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1729.8164097601
Atomization energy at 298.15 K (kcal/mol): -1740.922691551
Atomization enthalpy at 298.15 K (kcal/mol): -1751.5915995691
Atomization free energy at 298.15 K (kcal/mol): -1601.10803877