Molecule SMILES: CC1CC2OC1C2CO
Rotational constants A, B, C (GHz): 3.05277, 1.13859, 1.05805
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1254.8083
Zero-point vibrational energy (Hartree): 0.183292
Internal energy at 0 K (Hartree): -424.201056
Internal energy at 298.15 K (Hartree): -424.192399
Enthalpy at 298.15 K (Hartree): -424.191455
Free energy at 298.15 K (Hartree): -424.234267
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -1971.1425659621
Atomization energy at 298.15 K (kcal/mol): -1984.3742207361
Atomization enthalpy at 298.15 K (kcal/mol): -1996.2291207641
Atomization free energy at 298.15 K (kcal/mol): -1829.10088374