Molecule SMILES: N=C1OC2(CCC12)C#N
Rotational constants A, B, C (GHz): 2.79938, 1.50173, 1.15625
Dipole moment mu (Debye): 3.3558
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1048.2276
Zero-point vibrational energy (Hartree): 0.113314
Internal energy at 0 K (Hartree): -416.801394
Internal energy at 298.15 K (Hartree): -416.793916
Enthalpy at 298.15 K (Hartree): -416.792972
Free energy at 298.15 K (Hartree): -416.833597
Heat capacity at 298.15 K (cal/mol K): 28.23
Atomization energy at 0 K (kcal/mol): -1560.5038139071
Atomization energy at 298.15 K (kcal/mol): -1569.143357819
Atomization enthalpy at 298.15 K (kcal/mol): -1577.440281817
Atomization free energy at 298.15 K (kcal/mol): -1457.582297763