Molecule SMILES: C1C2CC3C=CC1N23
Rotational constants A, B, C (GHz): 3.3681, 2.99123, 2.07429
Dipole moment mu (Debye): 1.609
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 708.2074
Zero-point vibrational energy (Hartree): 0.146075
Internal energy at 0 K (Hartree): -326.693538
Internal energy at 298.15 K (Hartree): -326.68795
Enthalpy at 298.15 K (Hartree): -326.687006
Free energy at 298.15 K (Hartree): -326.722841
Heat capacity at 298.15 K (cal/mol K): 23.649
Atomization energy at 0 K (kcal/mol): -1681.608658344
Atomization energy at 298.15 K (kcal/mol): -1693.2119272631
Atomization enthalpy at 298.15 K (kcal/mol): -1702.69547078
Atomization free energy at 298.15 K (kcal/mol): -1566.5021724381