Molecule SMILES: CCC(CC)(C#C)C#N
Rotational constants A, B, C (GHz): 1.63949, 1.50249, 1.13402
Dipole moment mu (Debye): 3.8918
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1250.8753
Zero-point vibrational energy (Hartree): 0.16804
Internal energy at 0 K (Hartree): -365.998676
Internal energy at 298.15 K (Hartree): -365.988102
Enthalpy at 298.15 K (Hartree): -365.987157
Free energy at 298.15 K (Hartree): -366.033823
Heat capacity at 298.15 K (cal/mol K): 38.555
Atomization energy at 0 K (kcal/mol): -1968.894828724
Atomization energy at 298.15 K (kcal/mol): -1980.0356235101
Atomization enthalpy at 298.15 K (kcal/mol): -1991.296900024
Atomization free energy at 298.15 K (kcal/mol): -1834.9574252371