Molecule SMILES: O=C1C2C3CC4C1C2N34
Rotational constants A, B, C (GHz): 3.2652, 1.88245, 1.79776
Dipole moment mu (Debye): 1.3472
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 822.2576
Zero-point vibrational energy (Hartree): 0.126967
Internal energy at 0 K (Hartree): -400.679466
Internal energy at 298.15 K (Hartree): -400.673581
Enthalpy at 298.15 K (Hartree): -400.672637
Free energy at 298.15 K (Hartree): -400.709625
Heat capacity at 298.15 K (cal/mol K): 24.628
Atomization energy at 0 K (kcal/mol): -1632.5970678991
Atomization energy at 298.15 K (kcal/mol): -1643.1254139011
Atomization enthalpy at 298.15 K (kcal/mol): -1652.015333904
Atomization free energy at 298.15 K (kcal/mol): -1522.015549392