Molecule SMILES: CC1(C)C2CCC1O2
Rotational constants A, B, C (GHz): 3.18782, 2.17969, 1.79508
Dipole moment mu (Debye): 1.6613
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 849.5337
Zero-point vibrational energy (Hartree): 0.178008
Internal energy at 0 K (Hartree): -348.992131
Internal energy at 298.15 K (Hartree): -348.984696
Enthalpy at 298.15 K (Hartree): -348.983751
Free energy at 298.15 K (Hartree): -349.02309
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1880.564151848
Atomization energy at 298.15 K (kcal/mol): -1893.6740698761
Atomization enthalpy at 298.15 K (kcal/mol): -1904.935973899
Atomization free energy at 298.15 K (kcal/mol): -1746.4924614351