Molecule SMILES: COC1CC2OCC12C
Rotational constants A, B, C (GHz): 2.52319, 1.33355, 1.17
Dipole moment mu (Debye): 2.2554
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1192.4074
Zero-point vibrational energy (Hartree): 0.181245
Internal energy at 0 K (Hartree): -424.184245
Internal energy at 298.15 K (Hartree): -424.175056
Enthalpy at 298.15 K (Hartree): -424.174112
Free energy at 298.15 K (Hartree): -424.218257
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1960.593512163
Atomization energy at 298.15 K (kcal/mol): -1973.491332149
Atomization enthalpy at 298.15 K (kcal/mol): -1985.346232177
Atomization free energy at 298.15 K (kcal/mol): -1819.0544646501