Molecule SMILES: CC1N=C2OCC2C1O
Rotational constants A, B, C (GHz): 3.10429, 1.51204, 1.20099
Dipole moment mu (Debye): 3.5683
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1057.2369
Zero-point vibrational energy (Hartree): 0.148106
Internal energy at 0 K (Hartree): -439.058054
Internal energy at 298.15 K (Hartree): -439.050025
Enthalpy at 298.15 K (Hartree): -439.049081
Free energy at 298.15 K (Hartree): -439.09034
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1733.1459725141
Atomization energy at 298.15 K (kcal/mol): -1744.105417199
Atomization enthalpy at 298.15 K (kcal/mol): -1754.181329212
Atomization free energy at 298.15 K (kcal/mol): -1610.272180206