Molecule SMILES: OC1CC1OCC#N
Rotational constants A, B, C (GHz): 4.00032, 1.28479, 1.17803
Dipole moment mu (Debye): 3.4792
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1027.7776
Zero-point vibrational energy (Hartree): 0.117219
Internal energy at 0 K (Hartree): -399.767244
Internal energy at 298.15 K (Hartree): -399.759001
Enthalpy at 298.15 K (Hartree): -399.758057
Free energy at 298.15 K (Hartree): -399.800781
Heat capacity at 298.15 K (cal/mol K): 29.108
Atomization energy at 0 K (kcal/mol): -1454.8507510861
Atomization energy at 298.15 K (kcal/mol): -1463.009623104
Atomization enthalpy at 298.15 K (kcal/mol): -1471.307174611
Atomization free energy at 298.15 K (kcal/mol): -1355.260052714