Molecule SMILES: CC1C(O)C1(C)C=O
Rotational constants A, B, C (GHz): 2.7396, 1.56742, 1.53704
Dipole moment mu (Debye): 2.6445
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 969.3819
Zero-point vibrational energy (Hartree): 0.150583
Internal energy at 0 K (Hartree): -384.941378
Internal energy at 298.15 K (Hartree): -384.931972
Enthalpy at 298.15 K (Hartree): -384.931028
Free energy at 298.15 K (Hartree): -384.975081
Heat capacity at 298.15 K (cal/mol K): 33.345
Atomization energy at 0 K (kcal/mol): -1712.382954722
Atomization energy at 298.15 K (kcal/mol): -1722.478319514
Atomization enthalpy at 298.15 K (kcal/mol): -1732.554859036
Atomization free energy at 298.15 K (kcal/mol): -1593.148087105