Molecule SMILES: OCCC1OCC1C#N
Rotational constants A, B, C (GHz): 2.49075, 1.01034, 0.78016
Dipole moment mu (Debye): 2.8487
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1440.8112
Zero-point vibrational energy (Hartree): 0.147003
Internal energy at 0 K (Hartree): -439.070627
Internal energy at 298.15 K (Hartree): -439.061206
Enthalpy at 298.15 K (Hartree): -439.060262
Free energy at 298.15 K (Hartree): -439.10624
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1741.0356431711
Atomization energy at 298.15 K (kcal/mol): -1751.1215953281
Atomization enthalpy at 298.15 K (kcal/mol): -1761.197507341
Atomization free energy at 298.15 K (kcal/mol): -1620.249573306