Molecule SMILES: N=C1OCC1CCC#N
Rotational constants A, B, C (GHz): 3.89438, 0.8163, 0.71712
Dipole moment mu (Debye): 4.6139
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1511.5814
Zero-point vibrational energy (Hartree): 0.136581
Internal energy at 0 K (Hartree): -418.023792
Internal energy at 298.15 K (Hartree): -418.015117
Enthalpy at 298.15 K (Hartree): -418.014172
Free energy at 298.15 K (Hartree): -418.058193
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -1699.7179405751
Atomization energy at 298.15 K (kcal/mol): -1709.383461702
Atomization enthalpy at 298.15 K (kcal/mol): -1718.865750201
Atomization free energy at 298.15 K (kcal/mol): -1584.804727441