Molecule SMILES: O=C1C2CCC=CC1N2
Rotational constants A, B, C (GHz): 2.50486, 1.70751, 1.44478
Dipole moment mu (Debye): 1.8421
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 984.7606
Zero-point vibrational energy (Hartree): 0.150221
Internal energy at 0 K (Hartree): -401.944279
Internal energy at 298.15 K (Hartree): -401.936929
Enthalpy at 298.15 K (Hartree): -401.935984
Free energy at 298.15 K (Hartree): -401.975981
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1798.4269888021
Atomization energy at 298.15 K (kcal/mol): -1809.8131396071
Atomization enthalpy at 298.15 K (kcal/mol): -1819.888424111
Atomization free energy at 298.15 K (kcal/mol): -1675.44275491