Molecule SMILES: O=CC12CCC1N2
Rotational constants A, B, C (GHz): 5.41043, 2.25869, 1.86487
Dipole moment mu (Debye): 3.1305
Isotropic polarizability alpha (Bohr^3): 59.07
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 688.6995
Zero-point vibrational energy (Hartree): 0.113991
Internal energy at 0 K (Hartree): -324.545574
Internal energy at 298.15 K (Hartree): -324.539374
Enthalpy at 298.15 K (Hartree): -324.53843
Free energy at 298.15 K (Hartree): -324.575624
Heat capacity at 298.15 K (cal/mol K): 22.954
Atomization energy at 0 K (kcal/mol): -1356.274734767
Atomization energy at 298.15 K (kcal/mol): -1364.827054928
Atomization enthalpy at 298.15 K (kcal/mol): -1372.532237939
Atomization free energy at 298.15 K (kcal/mol): -1263.879054589