Molecule SMILES: O=C1C2C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.25339, 1.97097, 1.78034
Dipole moment mu (Debye): 1.2677
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 812.6533
Zero-point vibrational energy (Hartree): 0.127918
Internal energy at 0 K (Hartree): -400.728041
Internal energy at 298.15 K (Hartree): -400.722338
Enthalpy at 298.15 K (Hartree): -400.721394
Free energy at 298.15 K (Hartree): -400.757966
Heat capacity at 298.15 K (cal/mol K): 24.301
Atomization energy at 0 K (kcal/mol): -1663.0783175741
Atomization energy at 298.15 K (kcal/mol): -1673.7208702141
Atomization enthalpy at 298.15 K (kcal/mol): -1682.610790217
Atomization free energy at 298.15 K (kcal/mol): -1552.3499619611