Molecule SMILES: O=C1CC2N=COCC12
Rotational constants A, B, C (GHz): 2.69801, 1.72667, 1.33956
Dipole moment mu (Debye): 2.4931
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 962.7938
Zero-point vibrational energy (Hartree): 0.125825
Internal energy at 0 K (Hartree): -437.901341
Internal energy at 298.15 K (Hartree): -437.894149
Enthalpy at 298.15 K (Hartree): -437.893205
Free energy at 298.15 K (Hartree): -437.93342
Heat capacity at 298.15 K (cal/mol K): 27.307
Atomization energy at 0 K (kcal/mol): -1635.149774511
Atomization energy at 298.15 K (kcal/mol): -1644.8573387411
Atomization enthalpy at 298.15 K (kcal/mol): -1653.7472587441
Atomization free energy at 298.15 K (kcal/mol): -1525.517049612