Molecule SMILES: COC12CC1(OC2)C=O
Rotational constants A, B, C (GHz): 2.00079, 1.84726, 1.15633
Dipole moment mu (Debye): 2.5449
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1080.2867
Zero-point vibrational energy (Hartree): 0.133453
Internal energy at 0 K (Hartree): -458.910983
Internal energy at 298.15 K (Hartree): -458.902319
Enthalpy at 298.15 K (Hartree): -458.901375
Free energy at 298.15 K (Hartree): -458.944459
Heat capacity at 298.15 K (cal/mol K): 31.629
Atomization energy at 0 K (kcal/mol): -1653.1285348701
Atomization energy at 298.15 K (kcal/mol): -1662.800958596
Atomization enthalpy at 298.15 K (kcal/mol): -1672.283874604
Atomization free energy at 298.15 K (kcal/mol): -1537.739042405