Molecule SMILES: C1COCC(=C1)CO
Rotational constants A, B, C (GHz): 4.30788, 1.39047, 1.09825
Dipole moment mu (Debye): 1.6189
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1073.4573
Zero-point vibrational energy (Hartree): 0.154473
Internal energy at 0 K (Hartree): -384.93759
Internal energy at 298.15 K (Hartree): -384.929605
Enthalpy at 298.15 K (Hartree): -384.92866
Free energy at 298.15 K (Hartree): -384.970129
Heat capacity at 298.15 K (cal/mol K): 29.416
Atomization energy at 0 K (kcal/mol): -1710.0059506301
Atomization energy at 298.15 K (kcal/mol): -1720.9930057111
Atomization enthalpy at 298.15 K (kcal/mol): -1731.068917724
Atomization free energy at 298.15 K (kcal/mol): -1590.040662537