Molecule SMILES: CC1CN(C=N)C1=O
Rotational constants A, B, C (GHz): 4.0741, 1.51221, 1.18775
Dipole moment mu (Debye): 5.1139
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1013.762
Zero-point vibrational energy (Hartree): 0.130528
Internal energy at 0 K (Hartree): -379.946115
Internal energy at 298.15 K (Hartree): -379.938002
Enthalpy at 298.15 K (Hartree): -379.937058
Free energy at 298.15 K (Hartree): -379.979003
Heat capacity at 298.15 K (cal/mol K): 28.486
Atomization energy at 0 K (kcal/mol): -1554.82297493
Atomization energy at 298.15 K (kcal/mol): -1563.951975862
Atomization enthalpy at 298.15 K (kcal/mol): -1572.842523374
Atomization free energy at 298.15 K (kcal/mol): -1448.087459084