Molecule SMILES: CC1(C#C)C2C3CN2C13
Rotational constants A, B, C (GHz): 3.39901, 1.48652, 1.18777
Dipole moment mu (Debye): 2.0327
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1064.4148
Zero-point vibrational energy (Hartree): 0.146472
Internal energy at 0 K (Hartree): -364.675332
Internal energy at 298.15 K (Hartree): -364.667479
Enthalpy at 298.15 K (Hartree): -364.666535
Free energy at 298.15 K (Hartree): -364.707231
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1766.3361785421
Atomization energy at 298.15 K (kcal/mol): -1777.4073198291
Atomization enthalpy at 298.15 K (kcal/mol): -1787.483231842
Atomization free energy at 298.15 K (kcal/mol): -1643.7315875951