Molecule SMILES: CCC1=CC(CO)OC1
Rotational constants A, B, C (GHz): 4.8401, 0.80332, 0.73853
Dipole moment mu (Debye): 3.1782
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1592.583
Zero-point vibrational energy (Hartree): 0.182048
Internal energy at 0 K (Hartree): -424.233108
Internal energy at 298.15 K (Hartree): -424.223449
Enthalpy at 298.15 K (Hartree): -424.222504
Free energy at 298.15 K (Hartree): -424.268443
Heat capacity at 298.15 K (cal/mol K): 35.062
Atomization energy at 0 K (kcal/mol): -1991.2554844301
Atomization energy at 298.15 K (kcal/mol): -2003.8583751861
Atomization enthalpy at 298.15 K (kcal/mol): -2015.7126477051
Atomization free energy at 298.15 K (kcal/mol): -1850.5466313241