Molecule SMILES: OCC1NC1CCC#N
Rotational constants A, B, C (GHz): 4.06567, 0.63609, 0.5953
Dipole moment mu (Debye): 4.4732
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1828.9237
Zero-point vibrational energy (Hartree): 0.159371
Internal energy at 0 K (Hartree): -419.191304
Internal energy at 298.15 K (Hartree): -419.181585
Enthalpy at 298.15 K (Hartree): -419.18064
Free energy at 298.15 K (Hartree): -419.227455
Heat capacity at 298.15 K (cal/mol K): 34.26
Atomization energy at 0 K (kcal/mol): -1804.490608269
Atomization energy at 298.15 K (kcal/mol): -1815.2781154881
Atomization enthalpy at 298.15 K (kcal/mol): -1825.946395997
Atomization free energy at 298.15 K (kcal/mol): -1677.304574113