Molecule SMILES: CC1NC1C(C)=NO
Rotational constants A, B, C (GHz): 4.00606, 1.20241, 1.1415
Dipole moment mu (Debye): 1.2258
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1120.3946
Zero-point vibrational energy (Hartree): 0.152324
Internal energy at 0 K (Hartree): -381.060489
Internal energy at 298.15 K (Hartree): -381.05156
Enthalpy at 298.15 K (Hartree): -381.050616
Free energy at 298.15 K (Hartree): -381.094008
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1626.2510693821
Atomization energy at 298.15 K (kcal/mol): -1636.645128458
Atomization enthalpy at 298.15 K (kcal/mol): -1646.72166798
Atomization free energy at 298.15 K (kcal/mol): -1506.540549943