Molecule SMILES: C1CC(=C(C1)C=O)C=O
Rotational constants A, B, C (GHz): 2.27546, 1.3494, 0.86351
Dipole moment mu (Debye): 1.4833
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.1003
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1280.178
Zero-point vibrational energy (Hartree): 0.135366
Internal energy at 0 K (Hartree): -421.868753
Internal energy at 298.15 K (Hartree): -421.860184
Enthalpy at 298.15 K (Hartree): -421.85924
Free energy at 298.15 K (Hartree): -421.902534
Heat capacity at 298.15 K (cal/mol K): 30.544
Atomization energy at 0 K (kcal/mol): -1763.3046825631
Atomization energy at 298.15 K (kcal/mol): -1773.037347153
Atomization enthalpy at 298.15 K (kcal/mol): -1782.520263161
Atomization free energy at 298.15 K (kcal/mol): -1648.362604015