Molecule SMILES: CC1CN=C(N1)C1CO1
Rotational constants A, B, C (GHz): 3.37174, 1.13701, 0.98829
Dipole moment mu (Debye): 2.3755
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1255.8158
Zero-point vibrational energy (Hartree): 0.160087
Internal energy at 0 K (Hartree): -419.200703
Internal energy at 298.15 K (Hartree): -419.192134
Enthalpy at 298.15 K (Hartree): -419.19119
Free energy at 298.15 K (Hartree): -419.234389
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1810.38856536
Atomization energy at 298.15 K (kcal/mol): -1821.897707929
Atomization enthalpy at 298.15 K (kcal/mol): -1832.566615947
Atomization free energy at 298.15 K (kcal/mol): -1681.6557215191