Molecule SMILES: CCC1(CC1C)C1CO1
Rotational constants A, B, C (GHz): 1.96341, 1.45471, 0.98585
Dipole moment mu (Debye): 1.6364
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 1320.6708
Zero-point vibrational energy (Hartree): 0.204036
Internal energy at 0 K (Hartree): -388.263166
Internal energy at 298.15 K (Hartree): -388.253062
Enthalpy at 298.15 K (Hartree): -388.252118
Free energy at 298.15 K (Hartree): -388.29817
Heat capacity at 298.15 K (cal/mol K): 37.606
Atomization energy at 0 K (kcal/mol): -2146.4503828011
Atomization energy at 298.15 K (kcal/mol): -2160.5517650491
Atomization enthalpy at 298.15 K (kcal/mol): -2173.592657087
Atomization free energy at 298.15 K (kcal/mol): -1992.4188861161