Molecule SMILES: O=C1C2CC3CC1N2C3
Rotational constants A, B, C (GHz): 3.19256, 1.72131, 1.63612
Dipole moment mu (Debye): 3.3785
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 897.5358
Zero-point vibrational energy (Hartree): 0.151674
Internal energy at 0 K (Hartree): -401.959211
Internal energy at 298.15 K (Hartree): -401.952963
Enthalpy at 298.15 K (Hartree): -401.952019
Free energy at 298.15 K (Hartree): -401.989623
Heat capacity at 298.15 K (cal/mol K): 26.428
Atomization energy at 0 K (kcal/mol): -1807.79695319
Atomization energy at 298.15 K (kcal/mol): -1819.8746189131
Atomization enthalpy at 298.15 K (kcal/mol): -1829.950530926
Atomization free energy at 298.15 K (kcal/mol): -1684.003232688