Molecule SMILES: CC12CN(C1)C2C#C
Rotational constants A, B, C (GHz): 3.42956, 1.85362, 1.49547
Dipole moment mu (Debye): 2.0585
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 897.3976
Zero-point vibrational energy (Hartree): 0.141603
Internal energy at 0 K (Hartree): -326.615703
Internal energy at 298.15 K (Hartree): -326.608223
Enthalpy at 298.15 K (Hartree): -326.607279
Free energy at 298.15 K (Hartree): -326.64706
Heat capacity at 298.15 K (cal/mol K): 29.215
Atomization energy at 0 K (kcal/mol): -1632.766495329
Atomization energy at 298.15 K (kcal/mol): -1643.18251722
Atomization enthalpy at 298.15 K (kcal/mol): -1652.666060737
Atomization free energy at 298.15 K (kcal/mol): -1518.948912909