Molecule SMILES: CCc1cc(cnc1)C
Rotational constants A, B, C (GHz): 2.94533, 1.15094, 0.89087
Dipole moment mu (Debye): 2.4696
Isotropic polarizability alpha (Bohr^3): 89.75
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1372.9404
Zero-point vibrational energy (Hartree): 0.172061
Internal energy at 0 K (Hartree): -366.088499
Internal energy at 298.15 K (Hartree): -366.079443
Enthalpy at 298.15 K (Hartree): -366.078499
Free energy at 298.15 K (Hartree): -366.123498
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -2025.259569631
Atomization energy at 298.15 K (kcal/mol): -2037.3529230791
Atomization enthalpy at 298.15 K (kcal/mol): -2048.614827102
Atomization free energy at 298.15 K (kcal/mol): -1891.229294812