Molecule SMILES: OC1C2C1C1N=COC21
Rotational constants A, B, C (GHz): 3.52445, 1.41037, 1.37236
Dipole moment mu (Debye): 2.2057
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 970.5331
Zero-point vibrational energy (Hartree): 0.126076
Internal energy at 0 K (Hartree): -437.850696
Internal energy at 298.15 K (Hartree): -437.843882
Enthalpy at 298.15 K (Hartree): -437.842937
Free energy at 298.15 K (Hartree): -437.881789
Heat capacity at 298.15 K (cal/mol K): 27.203
Atomization energy at 0 K (kcal/mol): -1603.3695812061
Atomization energy at 298.15 K (kcal/mol): -1613.314343838
Atomization enthalpy at 298.15 K (kcal/mol): -1622.203636332
Atomization free energy at 298.15 K (kcal/mol): -1493.1181324331