Molecule SMILES: CCC1OCC(O)C=C1
Rotational constants A, B, C (GHz): 3.21202, 1.07174, 0.95014
Dipole moment mu (Debye): 1.865
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1337.6863
Zero-point vibrational energy (Hartree): 0.182792
Internal energy at 0 K (Hartree): -424.234471
Internal energy at 298.15 K (Hartree): -424.225366
Enthalpy at 298.15 K (Hartree): -424.224422
Free energy at 298.15 K (Hartree): -424.268408
Heat capacity at 298.15 K (cal/mol K): 34.659
Atomization energy at 0 K (kcal/mol): -1992.1107791971
Atomization energy at 298.15 K (kcal/mol): -2005.061309939
Atomization enthalpy at 298.15 K (kcal/mol): -2016.916209967
Atomization free energy at 298.15 K (kcal/mol): -1850.5246685091