Molecule SMILES: CC12CN3CC1(C#C)C23
Rotational constants A, B, C (GHz): 2.8017, 1.66248, 1.2047
Dipole moment mu (Debye): 1.415
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1051.2221
Zero-point vibrational energy (Hartree): 0.146987
Internal energy at 0 K (Hartree): -364.708241
Internal energy at 298.15 K (Hartree): -364.700219
Enthalpy at 298.15 K (Hartree): -364.699275
Free energy at 298.15 K (Hartree): -364.740334
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1786.986872223
Atomization energy at 298.15 K (kcal/mol): -1797.9519644891
Atomization enthalpy at 298.15 K (kcal/mol): -1808.027876502
Atomization free energy at 298.15 K (kcal/mol): -1664.504018022