Molecule SMILES: CCC1=NC2CC2O1
Rotational constants A, B, C (GHz): 4.81607, 1.51724, 1.41214
Dipole moment mu (Debye): 1.1996
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 948.4036
Zero-point vibrational energy (Hartree): 0.143115
Internal energy at 0 K (Hartree): -363.869965
Internal energy at 298.15 K (Hartree): -363.862697
Enthalpy at 298.15 K (Hartree): -363.861753
Free energy at 298.15 K (Hartree): -363.901883
Heat capacity at 298.15 K (cal/mol K): 27.376
Atomization energy at 0 K (kcal/mol): -1655.642335924
Atomization energy at 298.15 K (kcal/mol): -1666.1907622141
Atomization enthalpy at 298.15 K (kcal/mol): -1675.674305731
Atomization free energy at 298.15 K (kcal/mol): -1541.920762381