Molecule SMILES: CC1C(C=O)C1C=O
Rotational constants A, B, C (GHz): 2.60251, 1.50129, 1.13539
Dipole moment mu (Debye): 3.46
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1065.3428
Zero-point vibrational energy (Hartree): 0.128125
Internal energy at 0 K (Hartree): -383.745281
Internal energy at 298.15 K (Hartree): -383.736842
Enthalpy at 298.15 K (Hartree): -383.735898
Free energy at 298.15 K (Hartree): -383.77866
Heat capacity at 298.15 K (cal/mol K): 29.68
Atomization energy at 0 K (kcal/mol): -1589.672942263
Atomization energy at 298.15 K (kcal/mol): -1598.5980027701
Atomization enthalpy at 298.15 K (kcal/mol): -1607.488550282
Atomization free energy at 298.15 K (kcal/mol): -1483.605723502