Molecule SMILES: OC1CC2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.65477, 1.66471, 1.47009
Dipole moment mu (Debye): 2.1128
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 920.8715
Zero-point vibrational energy (Hartree): 0.150325
Internal energy at 0 K (Hartree): -401.886891
Internal energy at 298.15 K (Hartree): -401.880294
Enthalpy at 298.15 K (Hartree): -401.879349
Free energy at 298.15 K (Hartree): -401.917728
Heat capacity at 298.15 K (cal/mol K): 27.468
Atomization energy at 0 K (kcal/mol): -1762.4155023101
Atomization energy at 298.15 K (kcal/mol): -1774.2741673921
Atomization enthalpy at 298.15 K (kcal/mol): -1784.349451896
Atomization free energy at 298.15 K (kcal/mol): -1638.8884731331