Molecule SMILES: CC1(C(=NO)CN1C)C
Rotational constants A, B, C (GHz): 2.47338, 1.2344, 1.01765
Dipole moment mu (Debye): 0.8938
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1282.7216
Zero-point vibrational energy (Hartree): 0.179327
Internal energy at 0 K (Hartree): -420.344997
Internal energy at 298.15 K (Hartree): -420.33473
Enthalpy at 298.15 K (Hartree): -420.333786
Free energy at 298.15 K (Hartree): -420.379546
Heat capacity at 298.15 K (cal/mol K): 38.211
Atomization energy at 0 K (kcal/mol): -1900.591729092
Atomization energy at 298.15 K (kcal/mol): -1912.812466867
Atomization enthalpy at 298.15 K (kcal/mol): -1924.667366895
Atomization free energy at 298.15 K (kcal/mol): -1759.029463746