Molecule SMILES: CC1OC2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.39871, 1.87061, 1.31377
Dipole moment mu (Debye): 1.9433
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 989.0776
Zero-point vibrational energy (Hartree): 0.136664
Internal energy at 0 K (Hartree): -421.843383
Internal energy at 298.15 K (Hartree): -421.835804
Enthalpy at 298.15 K (Hartree): -421.83486
Free energy at 298.15 K (Hartree): -421.875614
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1747.3847792331
Atomization energy at 298.15 K (kcal/mol): -1757.7386777331
Atomization enthalpy at 298.15 K (kcal/mol): -1767.221593741
Atomization free energy at 298.15 K (kcal/mol): -1631.470061735