Molecule SMILES: OC1CN2CC12C#N
Rotational constants A, B, C (GHz): 3.4139, 1.81615, 1.46776
Dipole moment mu (Debye): 3.5115
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 856.7626
Zero-point vibrational energy (Hartree): 0.107637
Internal energy at 0 K (Hartree): -378.680276
Internal energy at 298.15 K (Hartree): -378.673185
Enthalpy at 298.15 K (Hartree): -378.672241
Free energy at 298.15 K (Hartree): -378.711564
Heat capacity at 298.15 K (cal/mol K): 26.406
Atomization energy at 0 K (kcal/mol): -1388.349229793
Atomization energy at 298.15 K (kcal/mol): -1396.342439435
Atomization enthalpy at 298.15 K (kcal/mol): -1404.046994937
Atomization free energy at 298.15 K (kcal/mol): -1293.980661319