Molecule SMILES: O=C1NC2COC1C=C2
Rotational constants A, B, C (GHz): 2.74424, 1.76501, 1.74308
Dipole moment mu (Debye): 4.3323
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 874.4804
Zero-point vibrational energy (Hartree): 0.127228
Internal energy at 0 K (Hartree): -437.912709
Internal energy at 298.15 K (Hartree): -437.905971
Enthalpy at 298.15 K (Hartree): -437.905027
Free energy at 298.15 K (Hartree): -437.94366
Heat capacity at 298.15 K (cal/mol K): 27.213
Atomization energy at 0 K (kcal/mol): -1642.283296823
Atomization energy at 298.15 K (kcal/mol): -1652.275750139
Atomization enthalpy at 298.15 K (kcal/mol): -1661.165670142
Atomization free energy at 298.15 K (kcal/mol): -1531.9427417721