Molecule SMILES: OCC1(O)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.4291, 1.28956, 1.1809
Dipole moment mu (Debye): 4.1782
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1113.2216
Zero-point vibrational energy (Hartree): 0.12181
Internal energy at 0 K (Hartree): -475.004665
Internal energy at 298.15 K (Hartree): -474.995322
Enthalpy at 298.15 K (Hartree): -474.994378
Free energy at 298.15 K (Hartree): -475.038739
Heat capacity at 298.15 K (cal/mol K): 34.478
Atomization energy at 0 K (kcal/mol): -1563.3106616641
Atomization energy at 298.15 K (kcal/mol): -1571.667826526
Atomization enthalpy at 298.15 K (kcal/mol): -1580.557746529
Atomization free energy at 298.15 K (kcal/mol): -1454.673793548