Molecule SMILES: CC1N=CNC1=O
Rotational constants A, B, C (GHz): 3.64951, 3.47962, 1.9328
Dipole moment mu (Debye): 2.3596
Isotropic polarizability alpha (Bohr^3): 54.48
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 643.2025
Zero-point vibrational energy (Hartree): 0.10317
Internal energy at 0 K (Hartree): -340.688787
Internal energy at 298.15 K (Hartree): -340.68249
Enthalpy at 298.15 K (Hartree): -340.681546
Free energy at 298.15 K (Hartree): -340.718918
Heat capacity at 298.15 K (cal/mol K): 22.863
Atomization energy at 0 K (kcal/mol): -1297.53800984
Atomization energy at 298.15 K (kcal/mol): -1305.140281375
Atomization enthalpy at 298.15 K (kcal/mol): -1312.252468381
Atomization free energy at 298.15 K (kcal/mol): -1211.570531858