Molecule SMILES: CN=COCCO
Rotational constants A, B, C (GHz): 9.32709, 1.0204, 0.96464
Dipole moment mu (Debye): 2.6277
Isotropic polarizability alpha (Bohr^3): 62.32
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1201.8264
Zero-point vibrational energy (Hartree): 0.13495
Internal energy at 0 K (Hartree): -362.899954
Internal energy at 298.15 K (Hartree): -362.891472
Enthalpy at 298.15 K (Hartree): -362.890528
Free energy at 298.15 K (Hartree): -362.933845
Heat capacity at 298.15 K (cal/mol K): 28.43
Atomization energy at 0 K (kcal/mol): -1441.63290151
Atomization energy at 298.15 K (kcal/mol): -1450.529724112
Atomization enthalpy at 298.15 K (kcal/mol): -1459.420899133
Atomization free energy at 298.15 K (kcal/mol): -1338.020497957