Molecule SMILES: C1CC2C1N1C=CC=C21
Rotational constants A, B, C (GHz): 3.85403, 1.54648, 1.32301
Dipole moment mu (Debye): 1.9746
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 994.1696
Zero-point vibrational energy (Hartree): 0.151165
Internal energy at 0 K (Hartree): -364.799908
Internal energy at 298.15 K (Hartree): -364.793198
Enthalpy at 298.15 K (Hartree): -364.792254
Free energy at 298.15 K (Hartree): -364.831104
Heat capacity at 298.15 K (cal/mol K): 27.281
Atomization energy at 0 K (kcal/mol): -1844.508739726
Atomization energy at 298.15 K (kcal/mol): -1856.2971238001
Atomization enthalpy at 298.15 K (kcal/mol): -1866.373035813
Atomization free energy at 298.15 K (kcal/mol): -1721.463009952