Molecule SMILES: CC12N=COC1C2C#N
Rotational constants A, B, C (GHz): 2.51798, 1.71413, 1.3812
Dipole moment mu (Debye): 4.575
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 967.2557
Zero-point vibrational energy (Hartree): 0.113192
Internal energy at 0 K (Hartree): -416.819124
Internal energy at 298.15 K (Hartree): -416.811523
Enthalpy at 298.15 K (Hartree): -416.810579
Free energy at 298.15 K (Hartree): -416.851204
Heat capacity at 298.15 K (cal/mol K): 28.406
Atomization energy at 0 K (kcal/mol): -1571.629548477
Atomization energy at 298.15 K (kcal/mol): -1580.191908782
Atomization enthalpy at 298.15 K (kcal/mol): -1588.48883278
Atomization free energy at 298.15 K (kcal/mol): -1468.630848726