Molecule SMILES: CC1(CO1)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.3649, 1.27945, 1.16263
Dipole moment mu (Debye): 1.9442
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1122.1466
Zero-point vibrational energy (Hartree): 0.15806
Internal energy at 0 K (Hartree): -422.929413
Internal energy at 298.15 K (Hartree): -422.921334
Enthalpy at 298.15 K (Hartree): -422.92039
Free energy at 298.15 K (Hartree): -422.962415
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1801.0267585891
Atomization energy at 298.15 K (kcal/mol): -1812.844008077
Atomization enthalpy at 298.15 K (kcal/mol): -1823.512916095
Atomization free energy at 298.15 K (kcal/mol): -1672.2248887581