Molecule SMILES: CCOC1C=CCC1O
Rotational constants A, B, C (GHz): 3.45038, 1.03681, 0.88461
Dipole moment mu (Debye): 1.7721
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1388.3877
Zero-point vibrational energy (Hartree): 0.182136
Internal energy at 0 K (Hartree): -424.230233
Internal energy at 298.15 K (Hartree): -424.220886
Enthalpy at 298.15 K (Hartree): -424.219941
Free energy at 298.15 K (Hartree): -424.265028
Heat capacity at 298.15 K (cal/mol K): 34.761
Atomization energy at 0 K (kcal/mol): -1989.4513960551
Atomization energy at 298.15 K (kcal/mol): -2002.2500696191
Atomization enthalpy at 298.15 K (kcal/mol): -2014.104342138
Atomization free energy at 298.15 K (kcal/mol): -1848.403688089