Molecule SMILES: CC1N=C2OC3C2C13C
Rotational constants A, B, C (GHz): 2.46554, 2.00852, 1.36627
Dipole moment mu (Debye): 3.7804
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 977.5242
Zero-point vibrational energy (Hartree): 0.145082
Internal energy at 0 K (Hartree): -401.818225
Internal energy at 298.15 K (Hartree): -401.810199
Enthalpy at 298.15 K (Hartree): -401.809254
Free energy at 298.15 K (Hartree): -401.850197
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1719.326969316
Atomization energy at 298.15 K (kcal/mol): -1730.288924037
Atomization enthalpy at 298.15 K (kcal/mol): -1740.364208541
Atomization free energy at 298.15 K (kcal/mol): -1596.512162854