Molecule SMILES: COCC1(CC1C)OC
Rotational constants A, B, C (GHz): 2.02297, 1.20719, 0.94169
Dipole moment mu (Debye): 1.7341
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1411.1597
Zero-point vibrational energy (Hartree): 0.202529
Internal energy at 0 K (Hartree): -425.389137
Internal energy at 298.15 K (Hartree): -425.378129
Enthalpy at 298.15 K (Hartree): -425.377184
Free energy at 298.15 K (Hartree): -425.425409
Heat capacity at 298.15 K (cal/mol K): 39.222
Atomization energy at 0 K (kcal/mol): -2088.8224662771
Atomization energy at 298.15 K (kcal/mol): -2102.35595288
Atomization enthalpy at 298.15 K (kcal/mol): -2115.396217409
Atomization free energy at 298.15 K (kcal/mol): -1935.330627332