Molecule SMILES: OCC1(CCCN1)C#N
Rotational constants A, B, C (GHz): 2.27448, 1.40251, 1.15198
Dipole moment mu (Debye): 3.9937
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1154.4816
Zero-point vibrational energy (Hartree): 0.160898
Internal energy at 0 K (Hartree): -419.218737
Internal energy at 298.15 K (Hartree): -419.209838
Enthalpy at 298.15 K (Hartree): -419.208893
Free energy at 298.15 K (Hartree): -419.252476
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1821.705062666
Atomization energy at 298.15 K (kcal/mol): -1833.007127265
Atomization enthalpy at 298.15 K (kcal/mol): -1843.675407774
Atomization free energy at 298.15 K (kcal/mol): -1693.0054768021