Molecule SMILES: O=CC1N=CNC1=O
Rotational constants A, B, C (GHz): 3.48533, 2.00362, 1.35669
Dipole moment mu (Debye): 4.9643
Isotropic polarizability alpha (Bohr^3): 56.54
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 831.8383
Zero-point vibrational energy (Hartree): 0.083846
Internal energy at 0 K (Hartree): -414.705094
Internal energy at 298.15 K (Hartree): -414.698111
Enthalpy at 298.15 K (Hartree): -414.697167
Free energy at 298.15 K (Hartree): -414.737518
Heat capacity at 298.15 K (cal/mol K): 24.097
Atomization energy at 0 K (kcal/mol): -1267.589515306
Atomization energy at 298.15 K (kcal/mol): -1273.872762923
Atomization enthalpy at 298.15 K (kcal/mol): -1280.391326415
Atomization free energy at 298.15 K (kcal/mol): -1187.0487351561