Molecule SMILES: CNC1C=CCOC1=O
Rotational constants A, B, C (GHz): 2.39309, 1.55936, 1.16024
Dipole moment mu (Debye): 4.4734
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1113.5183
Zero-point vibrational energy (Hartree): 0.148269
Internal energy at 0 K (Hartree): -439.104744
Internal energy at 298.15 K (Hartree): -439.096052
Enthalpy at 298.15 K (Hartree): -439.095108
Free energy at 298.15 K (Hartree): -439.13893
Heat capacity at 298.15 K (cal/mol K): 31.563
Atomization energy at 0 K (kcal/mol): -1762.444367724
Atomization energy at 298.15 K (kcal/mol): -1772.987773942
Atomization enthalpy at 298.15 K (kcal/mol): -1783.063685955
Atomization free energy at 298.15 K (kcal/mol): -1640.7628425161