Molecule SMILES: N=COCC1=CNC=C1
Rotational constants A, B, C (GHz): 4.06148, 0.92522, 0.82447
Dipole moment mu (Debye): 3.7372
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1382.5318
Zero-point vibrational energy (Hartree): 0.13751
Internal energy at 0 K (Hartree): -418.034717
Internal energy at 298.15 K (Hartree): -418.026283
Enthalpy at 298.15 K (Hartree): -418.025339
Free energy at 298.15 K (Hartree): -418.069436
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -1706.5734764
Atomization energy at 298.15 K (kcal/mol): -1716.390227196
Atomization enthalpy at 298.15 K (kcal/mol): -1725.873143204
Atomization free energy at 298.15 K (kcal/mol): -1591.859811128