Molecule SMILES: COCC1CC1(C)C=O
Rotational constants A, B, C (GHz): 3.23399, 0.82314, 0.73472
Dipole moment mu (Debye): 3.49
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1617.4203
Zero-point vibrational energy (Hartree): 0.179098
Internal energy at 0 K (Hartree): -424.216289
Internal energy at 298.15 K (Hartree): -424.205677
Enthalpy at 298.15 K (Hartree): -424.204733
Free energy at 298.15 K (Hartree): -424.252752
Heat capacity at 298.15 K (cal/mol K): 36.959
Atomization energy at 0 K (kcal/mol): -1980.7014105591
Atomization energy at 298.15 K (kcal/mol): -1992.706285238
Atomization enthalpy at 298.15 K (kcal/mol): -2004.561185266
Atomization free energy at 298.15 K (kcal/mol): -1840.7003876051