Molecule SMILES: CC1(O)C=CC2COC12
Rotational constants A, B, C (GHz): 2.72755, 1.61502, 1.34228
Dipole moment mu (Debye): 1.9695
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1026.3337
Zero-point vibrational energy (Hartree): 0.159044
Internal energy at 0 K (Hartree): -423.016685
Internal energy at 298.15 K (Hartree): -423.008364
Enthalpy at 298.15 K (Hartree): -423.007419
Free energy at 298.15 K (Hartree): -423.049222
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1855.7907240371
Atomization energy at 298.15 K (kcal/mol): -1867.4561163471
Atomization enthalpy at 298.15 K (kcal/mol): -1878.124396856
Atomization free energy at 298.15 K (kcal/mol): -1726.6970625211