Molecule SMILES: CC(=O)OC1C2CC1C2
Rotational constants A, B, C (GHz): 4.20738, 1.03474, 0.95023
Dipole moment mu (Debye): 1.7958
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1297.9066
Zero-point vibrational energy (Hartree): 0.158921
Internal energy at 0 K (Hartree): -423.015064
Internal energy at 298.15 K (Hartree): -423.006583
Enthalpy at 298.15 K (Hartree): -423.005638
Free energy at 298.15 K (Hartree): -423.049653
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1854.7735319481
Atomization energy at 298.15 K (kcal/mol): -1866.338522818
Atomization enthalpy at 298.15 K (kcal/mol): -1877.006803327
Atomization free energy at 298.15 K (kcal/mol): -1726.9675189