Molecule SMILES: CC12C3C(CN13)C2C#C
Rotational constants A, B, C (GHz): 2.89874, 1.61002, 1.21148
Dipole moment mu (Debye): 1.0525
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1050.8994
Zero-point vibrational energy (Hartree): 0.147005
Internal energy at 0 K (Hartree): -364.71433
Internal energy at 298.15 K (Hartree): -364.706375
Enthalpy at 298.15 K (Hartree): -364.705431
Free energy at 298.15 K (Hartree): -364.746429
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1790.8077745241
Atomization energy at 298.15 K (kcal/mol): -1801.814909893
Atomization enthalpy at 298.15 K (kcal/mol): -1811.890821906
Atomization free energy at 298.15 K (kcal/mol): -1668.328685377