Molecule SMILES: CC12NC1CC=CC=C2
Rotational constants A, B, C (GHz): 2.77563, 1.59868, 1.18648
Dipole moment mu (Debye): 1.6399
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1102.8703
Zero-point vibrational energy (Hartree): 0.172745
Internal energy at 0 K (Hartree): -366.001324
Internal energy at 298.15 K (Hartree): -365.993205
Enthalpy at 298.15 K (Hartree): -365.992261
Free energy at 298.15 K (Hartree): -366.033791
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1970.556472556
Atomization energy at 298.15 K (kcal/mol): -1983.237801937
Atomization enthalpy at 298.15 K (kcal/mol): -1994.49970596
Atomization free energy at 298.15 K (kcal/mol): -1834.937344949