Molecule SMILES: N=C1OC2(CC2)C1C#N
Rotational constants A, B, C (GHz): 2.10508, 1.76029, 1.07592
Dipole moment mu (Debye): 4.4
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1092.5019
Zero-point vibrational energy (Hartree): 0.11223
Internal energy at 0 K (Hartree): -416.796545
Internal energy at 298.15 K (Hartree): -416.788662
Enthalpy at 298.15 K (Hartree): -416.787718
Free energy at 298.15 K (Hartree): -416.829299
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1557.461022766
Atomization energy at 298.15 K (kcal/mol): -1565.846425533
Atomization enthalpy at 298.15 K (kcal/mol): -1574.143349531
Atomization free energy at 298.15 K (kcal/mol): -1454.885264081