Molecule SMILES: N#CC1CC11CN=CO1
Rotational constants A, B, C (GHz): 3.49885, 1.24692, 1.0707
Dipole moment mu (Debye): 3.8916
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1098.7139
Zero-point vibrational energy (Hartree): 0.113664
Internal energy at 0 K (Hartree): -416.818174
Internal energy at 298.15 K (Hartree): -416.810665
Enthalpy at 298.15 K (Hartree): -416.809721
Free energy at 298.15 K (Hartree): -416.850702
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1571.033414927
Atomization energy at 298.15 K (kcal/mol): -1579.65350606
Atomization enthalpy at 298.15 K (kcal/mol): -1587.950430058
Atomization free energy at 298.15 K (kcal/mol): -1468.3158392081