Molecule SMILES: CC1C2OC(C=C2)C1=O
Rotational constants A, B, C (GHz): 2.42077, 1.9557, 1.52701
Dipole moment mu (Debye): 2.5357
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 928.0508
Zero-point vibrational energy (Hartree): 0.136986
Internal energy at 0 K (Hartree): -421.840041
Internal energy at 298.15 K (Hartree): -421.832786
Enthalpy at 298.15 K (Hartree): -421.831842
Free energy at 298.15 K (Hartree): -421.871559
Heat capacity at 298.15 K (cal/mol K): 28.719
Atomization energy at 0 K (kcal/mol): -1745.2876441551
Atomization energy at 298.15 K (kcal/mol): -1755.844855571
Atomization enthalpy at 298.15 K (kcal/mol): -1765.327771579
Atomization free energy at 298.15 K (kcal/mol): -1628.92551274