Molecule SMILES: CC1C(CO)C1CO
Rotational constants A, B, C (GHz): 3.34718, 1.19042, 1.04408
Dipole moment mu (Debye): 1.9483
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1189.5189
Zero-point vibrational energy (Hartree): 0.175857
Internal energy at 0 K (Hartree): -386.112831
Internal energy at 298.15 K (Hartree): -386.103178
Enthalpy at 298.15 K (Hartree): -386.102234
Free energy at 298.15 K (Hartree): -386.14745
Heat capacity at 298.15 K (cal/mol K): 34.578
Atomization energy at 0 K (kcal/mol): -1819.6286353851
Atomization energy at 298.15 K (kcal/mol): -1831.3461109421
Atomization enthalpy at 298.15 K (kcal/mol): -1842.608642474
Atomization free energy at 298.15 K (kcal/mol): -1687.59760424