Molecule SMILES: COC(C)C1OCC=C1
Rotational constants A, B, C (GHz): 2.69576, 1.24253, 1.06631
Dipole moment mu (Debye): 1.5483
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1252.7233
Zero-point vibrational energy (Hartree): 0.180868
Internal energy at 0 K (Hartree): -424.217653
Internal energy at 298.15 K (Hartree): -424.207967
Enthalpy at 298.15 K (Hartree): -424.207023
Free energy at 298.15 K (Hartree): -424.252942
Heat capacity at 298.15 K (cal/mol K): 34.847
Atomization energy at 0 K (kcal/mol): -1981.557332835
Atomization energy at 298.15 K (kcal/mol): -1994.143280848
Atomization enthalpy at 298.15 K (kcal/mol): -2005.998180876
Atomization free energy at 298.15 K (kcal/mol): -1840.819614315