Molecule SMILES: CC(C#C)C1CC1C#N
Rotational constants A, B, C (GHz): 2.13875, 1.30223, 0.966
Dipole moment mu (Debye): 4.2361
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1271.3516
Zero-point vibrational energy (Hartree): 0.145844
Internal energy at 0 K (Hartree): -364.784711
Internal energy at 298.15 K (Hartree): -364.775224
Enthalpy at 298.15 K (Hartree): -364.77428
Free energy at 298.15 K (Hartree): -364.819402
Heat capacity at 298.15 K (cal/mol K): 34.75
Atomization energy at 0 K (kcal/mol): -1834.9724854531
Atomization energy at 298.15 K (kcal/mol): -1845.0182770341
Atomization enthalpy at 298.15 K (kcal/mol): -1855.094189047
Atomization free energy at 298.15 K (kcal/mol): -1714.1198996341