Molecule SMILES: CC1C(C)C2=CC=CN12
Rotational constants A, B, C (GHz): 2.96241, 1.48615, 1.07984
Dipole moment mu (Debye): 2.1907
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1162.6876
Zero-point vibrational energy (Hartree): 0.172162
Internal energy at 0 K (Hartree): -366.026218
Internal energy at 298.15 K (Hartree): -366.017776
Enthalpy at 298.15 K (Hartree): -366.016832
Free energy at 298.15 K (Hartree): -366.059268
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1986.177681602
Atomization energy at 298.15 K (kcal/mol): -1998.6563255761
Atomization enthalpy at 298.15 K (kcal/mol): -2009.918229599
Atomization free energy at 298.15 K (kcal/mol): -1850.924391742