Molecule SMILES: CNC1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.60392, 1.27666, 1.00925
Dipole moment mu (Debye): 5.3726
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1211.1081
Zero-point vibrational energy (Hartree): 0.135496
Internal energy at 0 K (Hartree): -417.929354
Internal energy at 298.15 K (Hartree): -417.920909
Enthalpy at 298.15 K (Hartree): -417.919965
Free energy at 298.15 K (Hartree): -417.96288
Heat capacity at 298.15 K (cal/mol K): 31.263
Atomization energy at 0 K (kcal/mol): -1640.457245633
Atomization energy at 298.15 K (kcal/mol): -1650.2670938301
Atomization enthalpy at 298.15 K (kcal/mol): -1659.750009838
Atomization free energy at 298.15 K (kcal/mol): -1524.994962124