Molecule SMILES: CCOC1OCC=C1C
Rotational constants A, B, C (GHz): 2.64145, 1.12092, 0.86528
Dipole moment mu (Debye): 0.8849
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1424.0317
Zero-point vibrational energy (Hartree): 0.181039
Internal energy at 0 K (Hartree): -424.239609
Internal energy at 298.15 K (Hartree): -424.229814
Enthalpy at 298.15 K (Hartree): -424.22887
Free energy at 298.15 K (Hartree): -424.274976
Heat capacity at 298.15 K (cal/mol K): 35.1
Atomization energy at 0 K (kcal/mol): -1995.334920439
Atomization energy at 298.15 K (kcal/mol): -2007.852469971
Atomization enthalpy at 298.15 K (kcal/mol): -2019.707369999
Atomization free energy at 298.15 K (kcal/mol): -1854.646147621