Molecule SMILES: O=CC12C=CC3CC1N23
Rotational constants A, B, C (GHz): 3.74199, 1.51843, 1.25708
Dipole moment mu (Debye): 3.4061
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 982.8791
Zero-point vibrational energy (Hartree): 0.125326
Internal energy at 0 K (Hartree): -400.714302
Internal energy at 298.15 K (Hartree): -400.707482
Enthalpy at 298.15 K (Hartree): -400.706538
Free energy at 298.15 K (Hartree): -400.745498
Heat capacity at 298.15 K (cal/mol K): 27.079
Atomization energy at 0 K (kcal/mol): -1654.456971423
Atomization energy at 298.15 K (kcal/mol): -1664.3985965101
Atomization enthalpy at 298.15 K (kcal/mol): -1673.288516513
Atomization free energy at 298.15 K (kcal/mol): -1544.5261797491