Molecule SMILES: C1CC1N=CNC=O
Rotational constants A, B, C (GHz): 5.97228, 0.92421, 0.84299
Dipole moment mu (Debye): 1.8316
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1330.2545
Zero-point vibrational energy (Hartree): 0.130523
Internal energy at 0 K (Hartree): -379.932151
Internal energy at 298.15 K (Hartree): -379.924122
Enthalpy at 298.15 K (Hartree): -379.923178
Free energy at 298.15 K (Hartree): -379.965451
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1546.060439254
Atomization energy at 298.15 K (kcal/mol): -1555.242150942
Atomization enthalpy at 298.15 K (kcal/mol): -1564.132698454
Atomization free energy at 298.15 K (kcal/mol): -1439.583457116