Molecule SMILES: C1CC2CC=CC22NC12
Rotational constants A, B, C (GHz): 2.86547, 1.76727, 1.27629
Dipole moment mu (Debye): 1.4244
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1028.485
Zero-point vibrational energy (Hartree): 0.174713
Internal energy at 0 K (Hartree): -366.013681
Internal energy at 298.15 K (Hartree): -366.006619
Enthalpy at 298.15 K (Hartree): -366.005675
Free energy at 298.15 K (Hartree): -366.044953
Heat capacity at 298.15 K (cal/mol K): 29.416
Atomization energy at 0 K (kcal/mol): -1978.3106012691
Atomization energy at 298.15 K (kcal/mol): -1991.6552076631
Atomization enthalpy at 298.15 K (kcal/mol): -2002.917111686
Atomization free energy at 298.15 K (kcal/mol): -1841.9416004071