Molecule SMILES: COC1COC1(C)C#N
Rotational constants A, B, C (GHz): 2.62509, 1.14801, 1.0924
Dipole moment mu (Debye): 4.6913
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1225.7481
Zero-point vibrational energy (Hartree): 0.145175
Internal energy at 0 K (Hartree): -439.06658
Internal energy at 298.15 K (Hartree): -439.056927
Enthalpy at 298.15 K (Hartree): -439.055982
Free energy at 298.15 K (Hartree): -439.10172
Heat capacity at 298.15 K (cal/mol K): 33.86
Atomization energy at 0 K (kcal/mol): -1738.4961142481
Atomization energy at 298.15 K (kcal/mol): -1748.436484317
Atomization enthalpy at 298.15 K (kcal/mol): -1758.511768821
Atomization free energy at 298.15 K (kcal/mol): -1617.413232626