Molecule SMILES: CC(CO)C1=CCOC1
Rotational constants A, B, C (GHz): 3.56346, 0.84686, 0.83744
Dipole moment mu (Debye): 1.5064
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1487.0505
Zero-point vibrational energy (Hartree): 0.181604
Internal energy at 0 K (Hartree): -424.223823
Internal energy at 298.15 K (Hartree): -424.213915
Enthalpy at 298.15 K (Hartree): -424.212971
Free energy at 298.15 K (Hartree): -424.259455
Heat capacity at 298.15 K (cal/mol K): 35.364
Atomization energy at 0 K (kcal/mol): -1985.4290633651
Atomization energy at 298.15 K (kcal/mol): -1997.87570438
Atomization enthalpy at 298.15 K (kcal/mol): -2009.730604408
Atomization free energy at 298.15 K (kcal/mol): -1844.906580432