Molecule SMILES: COC=NC1CC1C#N
Rotational constants A, B, C (GHz): 2.63128, 1.09654, 0.82429
Dipole moment mu (Debye): 2.7834
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1382.0603
Zero-point vibrational energy (Hartree): 0.134462
Internal energy at 0 K (Hartree): -417.996214
Internal energy at 298.15 K (Hartree): -417.986723
Enthalpy at 298.15 K (Hartree): -417.985779
Free energy at 298.15 K (Hartree): -418.031749
Heat capacity at 298.15 K (cal/mol K): 32.664
Atomization energy at 0 K (kcal/mol): -1682.412497373
Atomization energy at 298.15 K (kcal/mol): -1691.5659711561
Atomization enthalpy at 298.15 K (kcal/mol): -1701.048887164
Atomization free energy at 298.15 K (kcal/mol): -1568.210879445