Molecule SMILES: OCC1CC(O)CC=C1
Rotational constants A, B, C (GHz): 3.19745, 0.99788, 0.80023
Dipole moment mu (Debye): 0.5852
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1435.3451
Zero-point vibrational energy (Hartree): 0.183057
Internal energy at 0 K (Hartree): -424.235443
Internal energy at 298.15 K (Hartree): -424.226192
Enthalpy at 298.15 K (Hartree): -424.225248
Free energy at 298.15 K (Hartree): -424.269345
Heat capacity at 298.15 K (cal/mol K): 35.221
Atomization energy at 0 K (kcal/mol): -1992.720717945
Atomization energy at 298.15 K (kcal/mol): -2005.5796323731
Atomization enthalpy at 298.15 K (kcal/mol): -2017.4345324011
Atomization free energy at 298.15 K (kcal/mol): -1851.112644442