Molecule SMILES: CC1CC(C1)OC=O
Rotational constants A, B, C (GHz): 7.0464, 0.90909, 0.8902
Dipole moment mu (Debye): 4.1556
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1316.3349
Zero-point vibrational energy (Hartree): 0.152637
Internal energy at 0 K (Hartree): -384.957823
Internal energy at 298.15 K (Hartree): -384.949396
Enthalpy at 298.15 K (Hartree): -384.948451
Free energy at 298.15 K (Hartree): -384.99179
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1722.7023402271
Atomization energy at 298.15 K (kcal/mol): -1733.41203633
Atomization enthalpy at 298.15 K (kcal/mol): -1743.487948343
Atomization free energy at 298.15 K (kcal/mol): -1603.633134986