Molecule SMILES: CC1C(O)C1(C)OC=O
Rotational constants A, B, C (GHz): 2.92947, 0.99179, 0.93638
Dipole moment mu (Debye): 4.5541
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1343.2721
Zero-point vibrational energy (Hartree): 0.155474
Internal energy at 0 K (Hartree): -460.16819
Internal energy at 298.15 K (Hartree): -460.157984
Enthalpy at 298.15 K (Hartree): -460.15704
Free energy at 298.15 K (Hartree): -460.203199
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -1814.1856223191
Atomization energy at 298.15 K (kcal/mol): -1824.667532655
Atomization enthalpy at 298.15 K (kcal/mol): -1835.336440673
Atomization free energy at 298.15 K (kcal/mol): -1686.387139379