Molecule SMILES: CC1(C(=NO)CN1)C
Rotational constants A, B, C (GHz): 3.23044, 1.52778, 1.35015
Dipole moment mu (Debye): 1.198
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1003.1681
Zero-point vibrational energy (Hartree): 0.151962
Internal energy at 0 K (Hartree): -381.061103
Internal energy at 298.15 K (Hartree): -381.052279
Enthalpy at 298.15 K (Hartree): -381.051335
Free energy at 298.15 K (Hartree): -381.09405
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1626.636359908
Atomization energy at 298.15 K (kcal/mol): -1637.096307429
Atomization enthalpy at 298.15 K (kcal/mol): -1647.172846951
Atomization free energy at 298.15 K (kcal/mol): -1506.566905321