Molecule SMILES: O=CC1CN=CN1C=O
Rotational constants A, B, C (GHz): 2.15937, 1.75711, 1.09642
Dipole moment mu (Debye): 4.4973
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1067.229
Zero-point vibrational energy (Hartree): 0.112641
Internal energy at 0 K (Hartree): -453.98315
Internal energy at 298.15 K (Hartree): -453.975075
Enthalpy at 298.15 K (Hartree): -453.974131
Free energy at 298.15 K (Hartree): -454.016706
Heat capacity at 298.15 K (cal/mol K): 28.132
Atomization energy at 0 K (kcal/mol): -1537.8814869481
Atomization energy at 298.15 K (kcal/mol): -1546.1457804781
Atomization enthalpy at 298.15 K (kcal/mol): -1554.4427044761
Atomization free energy at 298.15 K (kcal/mol): -1435.5529668091