Molecule SMILES: N=COCC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.03678, 0.80214, 0.77672
Dipole moment mu (Debye): 3.8018
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1502.8487
Zero-point vibrational energy (Hartree): 0.15981
Internal energy at 0 K (Hartree): -419.115977
Internal energy at 298.15 K (Hartree): -419.107385
Enthalpy at 298.15 K (Hartree): -419.106441
Free energy at 298.15 K (Hartree): -419.151872
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1757.222237826
Atomization energy at 298.15 K (kcal/mol): -1768.716947688
Atomization enthalpy at 298.15 K (kcal/mol): -1779.385855706
Atomization free energy at 298.15 K (kcal/mol): -1629.875561366