Molecule SMILES: OC1CC2OC1C21CN1
Rotational constants A, B, C (GHz): 2.56991, 1.73865, 1.37865
Dipole moment mu (Debye): 2.1139
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 987.254
Zero-point vibrational energy (Hartree): 0.148644
Internal energy at 0 K (Hartree): -439.017007
Internal energy at 298.15 K (Hartree): -439.009448
Enthalpy at 298.15 K (Hartree): -439.008504
Free energy at 298.15 K (Hartree): -439.048759
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -1707.3886105911
Atomization energy at 298.15 K (kcal/mol): -1718.642984506
Atomization enthalpy at 298.15 K (kcal/mol): -1728.718896519
Atomization free energy at 298.15 K (kcal/mol): -1584.1797284771