Molecule SMILES: CC1=C(CCCCC1)C
Rotational constants A, B, C (GHz): 2.12021, 1.4762, 0.96533
Dipole moment mu (Debye): 0.0764
Isotropic polarizability alpha (Bohr^3): 95.73
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1346.4123
Zero-point vibrational energy (Hartree): 0.230234
Internal energy at 0 K (Hartree): -352.385551
Internal energy at 298.15 K (Hartree): -352.37586
Enthalpy at 298.15 K (Hartree): -352.374915
Free energy at 298.15 K (Hartree): -352.419489
Heat capacity at 298.15 K (cal/mol K): 37.821
Atomization energy at 0 K (kcal/mol): -2359.5813046151
Atomization energy at 298.15 K (kcal/mol): -2375.7195810771
Atomization enthalpy at 298.15 K (kcal/mol): -2389.945837616
Atomization free energy at 298.15 K (kcal/mol): -2191.7659452361