Molecule SMILES: COC1(C)OCC=C1C
Rotational constants A, B, C (GHz): 2.14256, 1.58572, 1.23886
Dipole moment mu (Debye): 0.8042
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1154.4395
Zero-point vibrational energy (Hartree): 0.18002
Internal energy at 0 K (Hartree): -424.238749
Internal energy at 298.15 K (Hartree): -424.228821
Enthalpy at 298.15 K (Hartree): -424.227877
Free energy at 298.15 K (Hartree): -424.273251
Heat capacity at 298.15 K (cal/mol K): 36.476
Atomization energy at 0 K (kcal/mol): -1994.795262699
Atomization energy at 298.15 K (kcal/mol): -2007.229353534
Atomization enthalpy at 298.15 K (kcal/mol): -2019.084253562
Atomization free energy at 298.15 K (kcal/mol): -1853.563694596