Molecule SMILES: CC1CC1N1C=CC=C1
Rotational constants A, B, C (GHz): 3.51813, 1.1981, 1.04469
Dipole moment mu (Debye): 2.0194
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1217.4728
Zero-point vibrational energy (Hartree): 0.172554
Internal energy at 0 K (Hartree): -366.03369
Internal energy at 298.15 K (Hartree): -366.025384
Enthalpy at 298.15 K (Hartree): -366.02444
Free energy at 298.15 K (Hartree): -366.066984
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1990.86642885
Atomization energy at 298.15 K (kcal/mol): -2003.430414048
Atomization enthalpy at 298.15 K (kcal/mol): -2014.692318071
Atomization free energy at 298.15 K (kcal/mol): -1855.766251186