Molecule SMILES: O=CC12CC=CC1N2
Rotational constants A, B, C (GHz): 4.07752, 1.8365, 1.49643
Dipole moment mu (Debye): 3.0701
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 839.4951
Zero-point vibrational energy (Hartree): 0.119889
Internal energy at 0 K (Hartree): -362.657709
Internal energy at 298.15 K (Hartree): -362.651093
Enthalpy at 298.15 K (Hartree): -362.650149
Free energy at 298.15 K (Hartree): -362.68845
Heat capacity at 298.15 K (cal/mol K): 25.416
Atomization energy at 0 K (kcal/mol): -1522.7924055341
Atomization energy at 298.15 K (kcal/mol): -1531.9728622041
Atomization enthalpy at 298.15 K (kcal/mol): -1540.270413711
Atomization free energy at 298.15 K (kcal/mol): -1421.7032156701