Molecule SMILES: CC1C(=O)CC=C1C=O
Rotational constants A, B, C (GHz): 2.95649, 1.29249, 0.955
Dipole moment mu (Debye): 3.1691
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1194.46
Zero-point vibrational energy (Hartree): 0.134463
Internal energy at 0 K (Hartree): -421.877631
Internal energy at 298.15 K (Hartree): -421.869013
Enthalpy at 298.15 K (Hartree): -421.868069
Free energy at 298.15 K (Hartree): -421.911406
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1768.8757074651
Atomization energy at 298.15 K (kcal/mol): -1778.577624114
Atomization enthalpy at 298.15 K (kcal/mol): -1788.060540122
Atomization free energy at 298.15 K (kcal/mol): -1653.929863863