Molecule SMILES: COC1CC2(NC12)C#N
Rotational constants A, B, C (GHz): 5.20926, 0.92351, 0.85532
Dipole moment mu (Debye): 3.5057
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1340.0538
Zero-point vibrational energy (Hartree): 0.135712
Internal energy at 0 K (Hartree): -417.95971
Internal energy at 298.15 K (Hartree): -417.951189
Enthalpy at 298.15 K (Hartree): -417.950245
Free energy at 298.15 K (Hartree): -417.993216
Heat capacity at 298.15 K (cal/mol K): 31.086
Atomization energy at 0 K (kcal/mol): -1659.505908837
Atomization energy at 298.15 K (kcal/mol): -1669.2680663501
Atomization enthalpy at 298.15 K (kcal/mol): -1678.750982358
Atomization free energy at 298.15 K (kcal/mol): -1544.031075148