Molecule SMILES: C1C2CC1C1=C2NC=C1
Rotational constants A, B, C (GHz): 4.00074, 1.55754, 1.35118
Dipole moment mu (Debye): 1.7543
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.1745
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 976.3054
Zero-point vibrational energy (Hartree): 0.152193
Internal energy at 0 K (Hartree): -364.8001
Internal energy at 298.15 K (Hartree): -364.793607
Enthalpy at 298.15 K (Hartree): -364.792663
Free energy at 298.15 K (Hartree): -364.831051
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1844.629221454
Atomization energy at 298.15 K (kcal/mol): -1856.5537749811
Atomization enthalpy at 298.15 K (kcal/mol): -1866.629686994
Atomization free energy at 298.15 K (kcal/mol): -1721.4297519751