Molecule SMILES: O=CCC12CC=CC1N2
Rotational constants A, B, C (GHz): 3.99768, 1.05971, 0.93452
Dipole moment mu (Debye): 3.0259
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1250.3786
Zero-point vibrational energy (Hartree): 0.147787
Internal energy at 0 K (Hartree): -401.941853
Internal energy at 298.15 K (Hartree): -401.933738
Enthalpy at 298.15 K (Hartree): -401.932794
Free energy at 298.15 K (Hartree): -401.975438
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1796.904651968
Atomization energy at 298.15 K (kcal/mol): -1807.8107583881
Atomization enthalpy at 298.15 K (kcal/mol): -1817.886670401
Atomization free energy at 298.15 K (kcal/mol): -1675.102017523