Molecule SMILES: COC1(C#N)C2COC12
Rotational constants A, B, C (GHz): 2.64336, 1.55296, 1.17572
Dipole moment mu (Debye): 2.9069
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1052.9944
Zero-point vibrational energy (Hartree): 0.1231
Internal energy at 0 K (Hartree): -437.829807
Internal energy at 298.15 K (Hartree): -437.821476
Enthalpy at 298.15 K (Hartree): -437.820532
Free energy at 298.15 K (Hartree): -437.862894
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1590.2615457051
Atomization energy at 298.15 K (kcal/mol): -1599.254377184
Atomization enthalpy at 298.15 K (kcal/mol): -1608.144297187
Atomization free energy at 298.15 K (kcal/mol): -1481.261349878