Molecule SMILES: CC1NC11COC1C#N
Rotational constants A, B, C (GHz): 2.39447, 1.36048, 1.08115
Dipole moment mu (Debye): 3.0938
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1164.3459
Zero-point vibrational energy (Hartree): 0.135287
Internal energy at 0 K (Hartree): -417.968225
Internal energy at 298.15 K (Hartree): -417.959554
Enthalpy at 298.15 K (Hartree): -417.95861
Free energy at 298.15 K (Hartree): -418.002006
Heat capacity at 298.15 K (cal/mol K): 31.386
Atomization energy at 0 K (kcal/mol): -1664.8491479721
Atomization energy at 298.15 K (kcal/mol): -1674.5171791351
Atomization enthalpy at 298.15 K (kcal/mol): -1684.000095143
Atomization free energy at 298.15 K (kcal/mol): -1549.546879258