Molecule SMILES: C1CC(C1)N=C(C=O)N
Rotational constants A, B, C (GHz): 4.98143, 0.78724, 0.72501
Dipole moment mu (Debye): 2.6612
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1563.103
Zero-point vibrational energy (Hartree): 0.158917
Internal energy at 0 K (Hartree): -419.213506
Internal energy at 298.15 K (Hartree): -419.204336
Enthalpy at 298.15 K (Hartree): -419.203392
Free energy at 298.15 K (Hartree): -419.248072
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1818.422563087
Atomization energy at 298.15 K (kcal/mol): -1829.554572747
Atomization enthalpy at 298.15 K (kcal/mol): -1840.223480765
Atomization free energy at 298.15 K (kcal/mol): -1690.241927166