Molecule SMILES: OC1COCC=CC1=O
Rotational constants A, B, C (GHz): 2.48917, 1.64861, 1.10831
Dipole moment mu (Debye): 3.9686
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1079.9175
Zero-point vibrational energy (Hartree): 0.136318
Internal energy at 0 K (Hartree): -458.972711
Internal energy at 298.15 K (Hartree): -458.964781
Enthalpy at 298.15 K (Hartree): -458.963837
Free energy at 298.15 K (Hartree): -459.005526
Heat capacity at 298.15 K (cal/mol K): 30.148
Atomization energy at 0 K (kcal/mol): -1691.8634104221
Atomization energy at 298.15 K (kcal/mol): -1701.996425754
Atomization enthalpy at 298.15 K (kcal/mol): -1711.479341762
Atomization free energy at 298.15 K (kcal/mol): -1576.059134508