Molecule SMILES: OC1CC2NC2CC=C1
Rotational constants A, B, C (GHz): 2.71082, 1.41798, 1.02263
Dipole moment mu (Debye): 1.6364
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1179.8329
Zero-point vibrational energy (Hartree): 0.173455
Internal energy at 0 K (Hartree): -403.126441
Internal energy at 298.15 K (Hartree): -403.118414
Enthalpy at 298.15 K (Hartree): -403.11747
Free energy at 298.15 K (Hartree): -403.158772
Heat capacity at 298.15 K (cal/mol K): 32.205
Atomization energy at 0 K (kcal/mol): -1912.392663346
Atomization energy at 298.15 K (kcal/mol): -1925.131096046
Atomization enthalpy at 298.15 K (kcal/mol): -1936.393000069
Atomization free energy at 298.15 K (kcal/mol): -1776.4321708431