Molecule SMILES: C#CCC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.55058, 1.0741, 0.81173
Dipole moment mu (Debye): 4.0625
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1410.2417
Zero-point vibrational energy (Hartree): 0.145993
Internal energy at 0 K (Hartree): -364.7796
Internal energy at 298.15 K (Hartree): -364.770139
Enthalpy at 298.15 K (Hartree): -364.769195
Free energy at 298.15 K (Hartree): -364.814588
Heat capacity at 298.15 K (cal/mol K): 34.284
Atomization energy at 0 K (kcal/mol): -1831.7652869541
Atomization energy at 298.15 K (kcal/mol): -1841.827393769
Atomization enthalpy at 298.15 K (kcal/mol): -1851.903305782
Atomization free energy at 298.15 K (kcal/mol): -1711.0990713081