Molecule SMILES: OC1COC1C#N
Rotational constants A, B, C (GHz): 4.24213, 2.52112, 1.80306
Dipole moment mu (Debye): 4.4044
Isotropic polarizability alpha (Bohr^3): 50.6
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 673.8994
Zero-point vibrational energy (Hartree): 0.089715
Internal energy at 0 K (Hartree): -360.490486
Internal energy at 298.15 K (Hartree): -360.483753
Enthalpy at 298.15 K (Hartree): -360.482809
Free energy at 298.15 K (Hartree): -360.52185
Heat capacity at 298.15 K (cal/mol K): 23.098
Atomization energy at 0 K (kcal/mol): -1185.373286126
Atomization energy at 298.15 K (kcal/mol): -1191.813410993
Atomization enthalpy at 298.15 K (kcal/mol): -1198.332601994
Atomization free energy at 298.15 K (kcal/mol): -1106.917090874