Molecule SMILES: CC(OC=O)C1(C)CC1
Rotational constants A, B, C (GHz): 2.40864, 1.08785, 0.94928
Dipole moment mu (Debye): 4.0766
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1359.7451
Zero-point vibrational energy (Hartree): 0.179859
Internal energy at 0 K (Hartree): -424.24649
Internal energy at 298.15 K (Hartree): -424.236372
Enthalpy at 298.15 K (Hartree): -424.235428
Free energy at 298.15 K (Hartree): -424.282056
Heat capacity at 298.15 K (cal/mol K): 36.791
Atomization energy at 0 K (kcal/mol): -1999.6528098681
Atomization energy at 298.15 K (kcal/mol): -2011.9676739931
Atomization enthalpy at 298.15 K (kcal/mol): -2023.822574021
Atomization free energy at 298.15 K (kcal/mol): -1859.0889113411