Molecule SMILES: COCC1(C)CC1OC
Rotational constants A, B, C (GHz): 2.58009, 0.93968, 0.78245
Dipole moment mu (Debye): 0.8532
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1589.9779
Zero-point vibrational energy (Hartree): 0.202526
Internal energy at 0 K (Hartree): -425.391243
Internal energy at 298.15 K (Hartree): -425.380234
Enthalpy at 298.15 K (Hartree): -425.37929
Free energy at 298.15 K (Hartree): -425.427712
Heat capacity at 298.15 K (cal/mol K): 39.06
Atomization energy at 0 K (kcal/mol): -2090.144000231
Atomization energy at 298.15 K (kcal/mol): -2103.6768593251
Atomization enthalpy at 298.15 K (kcal/mol): -2116.717751363
Atomization free energy at 298.15 K (kcal/mol): -1936.775780559