Molecule SMILES: OC1COC(CC#N)C1
Rotational constants A, B, C (GHz): 3.25393, 1.0415, 0.99013
Dipole moment mu (Debye): 5.8883
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1252.2132
Zero-point vibrational energy (Hartree): 0.147973
Internal energy at 0 K (Hartree): -439.103282
Internal energy at 298.15 K (Hartree): -439.094524
Enthalpy at 298.15 K (Hartree): -439.09358
Free energy at 298.15 K (Hartree): -439.137435
Heat capacity at 298.15 K (cal/mol K): 31.937
Atomization energy at 0 K (kcal/mol): -1761.5269495661
Atomization energy at 298.15 K (kcal/mol): -1772.02894019
Atomization enthalpy at 298.15 K (kcal/mol): -1782.104852203
Atomization free energy at 298.15 K (kcal/mol): -1639.824716561