Molecule SMILES: OC1C=C2CN3C1C23
Rotational constants A, B, C (GHz): 4.31029, 2.11173, 1.89168
Dipole moment mu (Debye): 1.7901
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 735.6587
Zero-point vibrational energy (Hartree): 0.119423
Internal energy at 0 K (Hartree): -362.525092
Internal energy at 298.15 K (Hartree): -362.518874
Enthalpy at 298.15 K (Hartree): -362.51793
Free energy at 298.15 K (Hartree): -362.555124
Heat capacity at 298.15 K (cal/mol K): 25.014
Atomization energy at 0 K (kcal/mol): -1439.574044481
Atomization energy at 298.15 K (kcal/mol): -1449.004249733
Atomization enthalpy at 298.15 K (kcal/mol): -1457.30180124
Atomization free energy at 298.15 K (kcal/mol): -1338.0399507361