Molecule SMILES: C1CC=C(C(=O)C1)C=O
Rotational constants A, B, C (GHz): 2.54072, 1.42775, 0.94321
Dipole moment mu (Debye): 4.4513
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0788
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1203.1443
Zero-point vibrational energy (Hartree): 0.136377
Internal energy at 0 K (Hartree): -421.881484
Internal energy at 298.15 K (Hartree): -421.873386
Enthalpy at 298.15 K (Hartree): -421.872442
Free energy at 298.15 K (Hartree): -421.914481
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1771.2934996421
Atomization energy at 298.15 K (kcal/mol): -1781.321720971
Atomization enthalpy at 298.15 K (kcal/mol): -1790.804636979
Atomization free energy at 298.15 K (kcal/mol): -1655.8594540381