Molecule SMILES: COCC1CC(C1)C=O
Rotational constants A, B, C (GHz): 4.98249, 0.65019, 0.62811
Dipole moment mu (Debye): 3.0576
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1813.1893
Zero-point vibrational energy (Hartree): 0.180572
Internal energy at 0 K (Hartree): -424.212563
Internal energy at 298.15 K (Hartree): -424.202627
Enthalpy at 298.15 K (Hartree): -424.201683
Free energy at 298.15 K (Hartree): -424.248753
Heat capacity at 298.15 K (cal/mol K): 34.894
Atomization energy at 0 K (kcal/mol): -1978.3633120251
Atomization energy at 298.15 K (kcal/mol): -1990.7923827881
Atomization enthalpy at 298.15 K (kcal/mol): -2002.647282816
Atomization free energy at 298.15 K (kcal/mol): -1838.1909791141