Molecule SMILES: CCC1(COC=N1)C#N
Rotational constants A, B, C (GHz): 2.37352, 1.46479, 1.17931
Dipole moment mu (Debye): 3.949
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1107.6865
Zero-point vibrational energy (Hartree): 0.136313
Internal energy at 0 K (Hartree): -418.035933
Internal energy at 298.15 K (Hartree): -418.027289
Enthalpy at 298.15 K (Hartree): -418.026345
Free energy at 298.15 K (Hartree): -418.06978
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1707.3365273441
Atomization energy at 298.15 K (kcal/mol): -1717.02150125
Atomization enthalpy at 298.15 K (kcal/mol): -1726.504417258
Atomization free energy at 298.15 K (kcal/mol): -1592.075674224