Molecule SMILES: COC1(CC1)C2COC2
Rotational constants A, B, C (GHz): 2.74781, 1.20233, 1.04004
Dipole moment mu (Debye): 2.9739
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1258.5328
Zero-point vibrational energy (Hartree): 0.181371
Internal energy at 0 K (Hartree): -424.169109
Internal energy at 298.15 K (Hartree): -424.159749
Enthalpy at 298.15 K (Hartree): -424.158805
Free energy at 298.15 K (Hartree): -424.204189
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -1951.0955359391
Atomization energy at 298.15 K (kcal/mol): -1963.886051886
Atomization enthalpy at 298.15 K (kcal/mol): -1975.740951914
Atomization free energy at 298.15 K (kcal/mol): -1810.226668038