Molecule SMILES: CC1(C)OC11COC1=O
Rotational constants A, B, C (GHz): 2.72375, 1.43962, 1.11152
Dipole moment mu (Debye): 4.1747
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1116.9489
Zero-point vibrational energy (Hartree): 0.133453
Internal energy at 0 K (Hartree): -458.975161
Internal energy at 298.15 K (Hartree): -458.966361
Enthalpy at 298.15 K (Hartree): -458.965417
Free energy at 298.15 K (Hartree): -459.008492
Heat capacity at 298.15 K (cal/mol K): 32.252
Atomization energy at 0 K (kcal/mol): -1693.4008074721
Atomization energy at 298.15 K (kcal/mol): -1702.9878899741
Atomization enthalpy at 298.15 K (kcal/mol): -1712.4708059821
Atomization free energy at 298.15 K (kcal/mol): -1577.920326202