Molecule SMILES: C1C2CC3=CON=C3C12
Rotational constants A, B, C (GHz): 3.92039, 1.56448, 1.22509
Dipole moment mu (Debye): 3.6464
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 981.949
Zero-point vibrational energy (Hartree): 0.12764
Internal energy at 0 K (Hartree): -400.735859
Internal energy at 298.15 K (Hartree): -400.729609
Enthalpy at 298.15 K (Hartree): -400.728665
Free energy at 298.15 K (Hartree): -400.76636
Heat capacity at 298.15 K (cal/mol K): 25.682
Atomization energy at 0 K (kcal/mol): -1667.9841829361
Atomization energy at 298.15 K (kcal/mol): -1678.283488153
Atomization enthalpy at 298.15 K (kcal/mol): -1687.173408156
Atomization free energy at 298.15 K (kcal/mol): -1557.6172725071