Molecule SMILES: CC1CN=C(O1)C(N)=O
Rotational constants A, B, C (GHz): 3.59484, 1.12714, 0.91465
Dipole moment mu (Debye): 3.2901
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1270.9113
Zero-point vibrational energy (Hartree): 0.136208
Internal energy at 0 K (Hartree): -455.201782
Internal energy at 298.15 K (Hartree): -455.192843
Enthalpy at 298.15 K (Hartree): -455.191898
Free energy at 298.15 K (Hartree): -455.236413
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1674.732414722
Atomization energy at 298.15 K (kcal/mol): -1684.231645964
Atomization enthalpy at 298.15 K (kcal/mol): -1693.713934463
Atomization free energy at 298.15 K (kcal/mol): -1559.707504986