Molecule SMILES: C1CC1OC=NCC#N
Rotational constants A, B, C (GHz): 3.84765, 0.76103, 0.66324
Dipole moment mu (Debye): 2.0692
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1652.767
Zero-point vibrational energy (Hartree): 0.134481
Internal energy at 0 K (Hartree): -417.993253
Internal energy at 298.15 K (Hartree): -417.984015
Enthalpy at 298.15 K (Hartree): -417.98307
Free energy at 298.15 K (Hartree): -418.028953
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1680.554443224
Atomization energy at 298.15 K (kcal/mol): -1689.866676784
Atomization enthalpy at 298.15 K (kcal/mol): -1699.348965283
Atomization free energy at 298.15 K (kcal/mol): -1566.456364281