Molecule SMILES: CC1(O)C2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.96616, 1.61228, 1.34369
Dipole moment mu (Debye): 2.4005
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 978.9475
Zero-point vibrational energy (Hartree): 0.134684
Internal energy at 0 K (Hartree): -421.795007
Internal energy at 298.15 K (Hartree): -421.787228
Enthalpy at 298.15 K (Hartree): -421.786283
Free energy at 298.15 K (Hartree): -421.82679
Heat capacity at 298.15 K (cal/mol K): 30.99
Atomization energy at 0 K (kcal/mol): -1717.0284038491
Atomization energy at 298.15 K (kcal/mol): -1727.2568005491
Atomization enthalpy at 298.15 K (kcal/mol): -1736.739089048
Atomization free energy at 298.15 K (kcal/mol): -1600.832562319