Molecule SMILES: CC1(CC1(N)C#N)C#C
Rotational constants A, B, C (GHz): 1.98419, 1.7305, 1.09837
Dipole moment mu (Debye): 4.986
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1128.8497
Zero-point vibrational energy (Hartree): 0.133315
Internal energy at 0 K (Hartree): -380.829453
Internal energy at 298.15 K (Hartree): -380.819677
Enthalpy at 298.15 K (Hartree): -380.818732
Free energy at 298.15 K (Hartree): -380.863501
Heat capacity at 298.15 K (cal/mol K): 36.236
Atomization energy at 0 K (kcal/mol): -1714.444321787
Atomization energy at 298.15 K (kcal/mol): -1723.4195830141
Atomization enthalpy at 298.15 K (kcal/mol): -1732.901871513
Atomization free energy at 298.15 K (kcal/mol): -1599.565621648