Molecule SMILES: CN=C1C(O)C(C)N1C
Rotational constants A, B, C (GHz): 2.17317, 1.44819, 0.97425
Dipole moment mu (Debye): 2.8713
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1287.6791
Zero-point vibrational energy (Hartree): 0.180141
Internal energy at 0 K (Hartree): -420.393855
Internal energy at 298.15 K (Hartree): -420.382937
Enthalpy at 298.15 K (Hartree): -420.381992
Free energy at 298.15 K (Hartree): -420.430771
Heat capacity at 298.15 K (cal/mol K): 37.715
Atomization energy at 0 K (kcal/mol): -1931.250563814
Atomization energy at 298.15 K (kcal/mol): -1943.06279323
Atomization enthalpy at 298.15 K (kcal/mol): -1954.917065749
Atomization free energy at 298.15 K (kcal/mol): -1791.173612271