Molecule SMILES: CC1N=C2OC3C1C23N
Rotational constants A, B, C (GHz): 2.9577, 1.59149, 1.3663
Dipole moment mu (Debye): 4.3594
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 998.3643
Zero-point vibrational energy (Hartree): 0.134165
Internal energy at 0 K (Hartree): -417.861105
Internal energy at 298.15 K (Hartree): -417.853083
Enthalpy at 298.15 K (Hartree): -417.852139
Free energy at 298.15 K (Hartree): -417.893187
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -1597.630383892
Atomization energy at 298.15 K (kcal/mol): -1607.705668396
Atomization enthalpy at 298.15 K (kcal/mol): -1617.188584404
Atomization free energy at 298.15 K (kcal/mol): -1481.261977387