Molecule SMILES: OCC1CN1CCC#N
Rotational constants A, B, C (GHz): 3.21037, 0.80557, 0.70541
Dipole moment mu (Debye): 4.7835
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1590.1949
Zero-point vibrational energy (Hartree): 0.158494
Internal energy at 0 K (Hartree): -419.18075
Internal energy at 298.15 K (Hartree): -419.171019
Enthalpy at 298.15 K (Hartree): -419.170075
Free energy at 298.15 K (Hartree): -419.216323
Heat capacity at 298.15 K (cal/mol K): 34.409
Atomization energy at 0 K (kcal/mol): -1797.867878283
Atomization energy at 298.15 K (kcal/mol): -1808.647855394
Atomization enthalpy at 298.15 K (kcal/mol): -1819.316763412
Atomization free energy at 298.15 K (kcal/mol): -1670.319143925