Molecule SMILES: CC1CCC2=CON=C12
Rotational constants A, B, C (GHz): 2.85683, 1.61832, 1.08465
Dipole moment mu (Debye): 3.3388
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1102.3831
Zero-point vibrational energy (Hartree): 0.149995
Internal energy at 0 K (Hartree): -401.958447
Internal energy at 298.15 K (Hartree): -401.951001
Enthalpy at 298.15 K (Hartree): -401.950057
Free energy at 298.15 K (Hartree): -401.990341
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1807.317536314
Atomization energy at 298.15 K (kcal/mol): -1818.6434462551
Atomization enthalpy at 298.15 K (kcal/mol): -1828.719358268
Atomization free energy at 298.15 K (kcal/mol): -1684.4537841501