Molecule SMILES: CN=COCC1CN1
Rotational constants A, B, C (GHz): 10.70458, 0.71681, 0.69384
Dipole moment mu (Debye): 3.8528
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1630.325
Zero-point vibrational energy (Hartree): 0.152709
Internal energy at 0 K (Hartree): -381.080044
Internal energy at 298.15 K (Hartree): -381.07105
Enthalpy at 298.15 K (Hartree): -381.070106
Free energy at 298.15 K (Hartree): -381.115258
Heat capacity at 298.15 K (cal/mol K): 30.728
Atomization energy at 0 K (kcal/mol): -1638.522007877
Atomization energy at 298.15 K (kcal/mol): -1648.875278868
Atomization enthalpy at 298.15 K (kcal/mol): -1658.95181839
Atomization free energy at 298.15 K (kcal/mol): -1519.875116193