Molecule SMILES: C1COC(O1)CC#N
Rotational constants A, B, C (GHz): 5.74719, 1.24448, 1.08757
Dipole moment mu (Debye): 4.9396
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1046.06
Zero-point vibrational energy (Hartree): 0.119485
Internal energy at 0 K (Hartree): -399.812439
Internal energy at 298.15 K (Hartree): -399.804843
Enthalpy at 298.15 K (Hartree): -399.803898
Free energy at 298.15 K (Hartree): -399.846203
Heat capacity at 298.15 K (cal/mol K): 26.126
Atomization energy at 0 K (kcal/mol): -1483.211020341
Atomization energy at 298.15 K (kcal/mol): -1491.775890682
Atomization enthalpy at 298.15 K (kcal/mol): -1500.07281468
Atomization free energy at 298.15 K (kcal/mol): -1383.762766512