Molecule SMILES: CC(=NO)C1NC1(C)C
Rotational constants A, B, C (GHz): 3.13151, 0.93033, 0.87099
Dipole moment mu (Debye): 1.3437
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1449.2109
Zero-point vibrational energy (Hartree): 0.179752
Internal energy at 0 K (Hartree): -420.354736
Internal energy at 298.15 K (Hartree): -420.344332
Enthalpy at 298.15 K (Hartree): -420.343388
Free energy at 298.15 K (Hartree): -420.389887
Heat capacity at 298.15 K (cal/mol K): 38.618
Atomization energy at 0 K (kcal/mol): -1906.703039243
Atomization energy at 298.15 K (kcal/mol): -1918.837808285
Atomization enthalpy at 298.15 K (kcal/mol): -1930.692708313
Atomization free energy at 298.15 K (kcal/mol): -1765.518534315