Molecule SMILES: CC(C)C1(COC1)C=O
Rotational constants A, B, C (GHz): 1.9883, 1.42439, 1.1767
Dipole moment mu (Debye): 3.0819
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1201.055
Zero-point vibrational energy (Hartree): 0.179828
Internal energy at 0 K (Hartree): -424.215392
Internal energy at 298.15 K (Hartree): -424.205326
Enthalpy at 298.15 K (Hartree): -424.204381
Free energy at 298.15 K (Hartree): -424.251026
Heat capacity at 298.15 K (cal/mol K): 35.978
Atomization energy at 0 K (kcal/mol): -1980.1385349861
Atomization energy at 298.15 K (kcal/mol): -1992.4860295791
Atomization enthalpy at 298.15 K (kcal/mol): -2004.3403020981
Atomization free energy at 298.15 K (kcal/mol): -1839.6173070711