Molecule SMILES: COC1(C)CCOC1C
Rotational constants A, B, C (GHz): 2.39511, 1.38191, 1.198
Dipole moment mu (Debye): 1.933
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1198.9697
Zero-point vibrational energy (Hartree): 0.204308
Internal energy at 0 K (Hartree): -425.428216
Internal energy at 298.15 K (Hartree): -425.418051
Enthalpy at 298.15 K (Hartree): -425.417107
Free energy at 298.15 K (Hartree): -425.463326
Heat capacity at 298.15 K (cal/mol K): 37.654
Atomization energy at 0 K (kcal/mol): -2113.3448904881
Atomization energy at 298.15 K (kcal/mol): -2127.4073671781
Atomization enthalpy at 298.15 K (kcal/mol): -2140.448259216
Atomization free energy at 298.15 K (kcal/mol): -1959.123886085