Molecule SMILES: CC1CC2=CC=C(C)N12
Rotational constants A, B, C (GHz): 2.50219, 1.66032, 1.06178
Dipole moment mu (Debye): 2.1771
Isotropic polarizability alpha (Bohr^3): 88.08
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1172.2355
Zero-point vibrational energy (Hartree): 0.171747
Internal energy at 0 K (Hartree): -366.031184
Internal energy at 298.15 K (Hartree): -366.022503
Enthalpy at 298.15 K (Hartree): -366.021559
Free energy at 298.15 K (Hartree): -366.064691
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -1989.2938912961
Atomization energy at 298.15 K (kcal/mol): -2001.6225606191
Atomization enthalpy at 298.15 K (kcal/mol): -2012.884464642
Atomization free energy at 298.15 K (kcal/mol): -1854.3273730491