Molecule SMILES: CC1(CC2(O1)CC2)C
Rotational constants A, B, C (GHz): 4.1411, 1.49581, 1.3688
Dipole moment mu (Debye): 1.5157
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1013.9412
Zero-point vibrational energy (Hartree): 0.175039
Internal energy at 0 K (Hartree): -348.986884
Internal energy at 298.15 K (Hartree): -348.978437
Enthalpy at 298.15 K (Hartree): -348.977493
Free energy at 298.15 K (Hartree): -349.019613
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1877.271612125
Atomization energy at 298.15 K (kcal/mol): -1889.7464910451
Atomization enthalpy at 298.15 K (kcal/mol): -1901.009022577
Atomization free energy at 298.15 K (kcal/mol): -1744.3106126421