Molecule SMILES: CC1CC2(CC2)C1CO
Rotational constants A, B, C (GHz): 2.22449, 1.34585, 1.00475
Dipole moment mu (Debye): 1.1996
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1295.4008
Zero-point vibrational energy (Hartree): 0.205056
Internal energy at 0 K (Hartree): -388.262266
Internal energy at 298.15 K (Hartree): -388.25255
Enthalpy at 298.15 K (Hartree): -388.251606
Free energy at 298.15 K (Hartree): -388.296845
Heat capacity at 298.15 K (cal/mol K): 37.148
Atomization energy at 0 K (kcal/mol): -2145.8856247011
Atomization energy at 298.15 K (kcal/mol): -2160.2304804411
Atomization enthalpy at 298.15 K (kcal/mol): -2173.271372479
Atomization free energy at 298.15 K (kcal/mol): -1991.5874366911