Molecule SMILES: C1C2NC2C11CN=CO1
Rotational constants A, B, C (GHz): 4.08522, 1.35608, 1.24319
Dipole moment mu (Debye): 2.8642
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1021.0644
Zero-point vibrational energy (Hartree): 0.138055
Internal energy at 0 K (Hartree): -417.971136
Internal energy at 298.15 K (Hartree): -417.964104
Enthalpy at 298.15 K (Hartree): -417.963159
Free energy at 298.15 K (Hartree): -418.002893
Heat capacity at 298.15 K (cal/mol K): 27.586
Atomization energy at 0 K (kcal/mol): -1666.675826671
Atomization energy at 298.15 K (kcal/mol): -1677.3723450851
Atomization enthalpy at 298.15 K (kcal/mol): -1686.854633584
Atomization free energy at 298.15 K (kcal/mol): -1550.103479741