Molecule SMILES: OCC1OC1C#N
Rotational constants A, B, C (GHz): 5.36722, 1.73345, 1.45968
Dipole moment mu (Debye): 2.729
Isotropic polarizability alpha (Bohr^3): 51.24
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 791.5162
Zero-point vibrational energy (Hartree): 0.089266
Internal energy at 0 K (Hartree): -360.488871
Internal energy at 298.15 K (Hartree): -360.481917
Enthalpy at 298.15 K (Hartree): -360.480973
Free energy at 298.15 K (Hartree): -360.520302
Heat capacity at 298.15 K (cal/mol K): 23.91
Atomization energy at 0 K (kcal/mol): -1184.3598590911
Atomization energy at 298.15 K (kcal/mol): -1190.6613044691
Atomization enthalpy at 298.15 K (kcal/mol): -1197.18049547
Atomization free energy at 298.15 K (kcal/mol): -1105.9457069421