Molecule SMILES: NCC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.53868, 2.06645, 1.44924
Dipole moment mu (Debye): 5.2148
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 910.7811
Zero-point vibrational energy (Hartree): 0.130692
Internal energy at 0 K (Hartree): -379.902722
Internal energy at 298.15 K (Hartree): -379.894482
Enthalpy at 298.15 K (Hartree): -379.893538
Free energy at 298.15 K (Hartree): -379.9358
Heat capacity at 298.15 K (cal/mol K): 29.256
Atomization energy at 0 K (kcal/mol): -1527.593476893
Atomization energy at 298.15 K (kcal/mol): -1536.642784182
Atomization enthalpy at 298.15 K (kcal/mol): -1545.533331694
Atomization free energy at 298.15 K (kcal/mol): -1420.977187757