Molecule SMILES: O=CC12CC=CCC1N2
Rotational constants A, B, C (GHz): 3.09712, 1.37297, 1.11927
Dipole moment mu (Debye): 3.2038
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1108.3606
Zero-point vibrational energy (Hartree): 0.149025
Internal energy at 0 K (Hartree): -401.953884
Internal energy at 298.15 K (Hartree): -401.94609
Enthalpy at 298.15 K (Hartree): -401.945146
Free energy at 298.15 K (Hartree): -401.986277
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1804.4542127471
Atomization energy at 298.15 K (kcal/mol): -1815.5617495561
Atomization enthalpy at 298.15 K (kcal/mol): -1825.637661569
Atomization free energy at 298.15 K (kcal/mol): -1681.9035875741