Molecule SMILES: C1CC2N=COCOC12
Rotational constants A, B, C (GHz): 2.93523, 1.67485, 1.20092
Dipole moment mu (Debye): 1.6132
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1030.8863
Zero-point vibrational energy (Hartree): 0.150285
Internal energy at 0 K (Hartree): -439.074151
Internal energy at 298.15 K (Hartree): -439.066881
Enthalpy at 298.15 K (Hartree): -439.065937
Free energy at 298.15 K (Hartree): -439.106016
Heat capacity at 298.15 K (cal/mol K): 28.35
Atomization energy at 0 K (kcal/mol): -1743.246984887
Atomization energy at 298.15 K (kcal/mol): -1754.6827089031
Atomization enthalpy at 298.15 K (kcal/mol): -1764.758620916
Atomization free energy at 298.15 K (kcal/mol): -1620.10901129