Molecule SMILES: CC1(CC2OC12)OC=O
Rotational constants A, B, C (GHz): 3.78993, 1.07218, 0.99059
Dipole moment mu (Debye): 2.6354
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1204.5646
Zero-point vibrational energy (Hartree): 0.133488
Internal energy at 0 K (Hartree): -458.941851
Internal energy at 298.15 K (Hartree): -458.933432
Enthalpy at 298.15 K (Hartree): -458.932488
Free energy at 298.15 K (Hartree): -458.974953
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -1672.4984826821
Atomization energy at 298.15 K (kcal/mol): -1682.324646113
Atomization enthalpy at 298.15 K (kcal/mol): -1691.807562121
Atomization free energy at 298.15 K (kcal/mol): -1556.8743018511