Molecule SMILES: CC#CC#CCN1CC1
Rotational constants A, B, C (GHz): 4.93692, 0.57496, 0.54022
Dipole moment mu (Debye): 1.8615
Isotropic polarizability alpha (Bohr^3): 99.75
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 2062.9947
Zero-point vibrational energy (Hartree): 0.145813
Internal energy at 0 K (Hartree): -364.735582
Internal energy at 298.15 K (Hartree): -364.725561
Enthalpy at 298.15 K (Hartree): -364.724616
Free energy at 298.15 K (Hartree): -364.774607
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -1804.1435957921
Atomization energy at 298.15 K (kcal/mol): -1813.8542975671
Atomization enthalpy at 298.15 K (kcal/mol): -1823.929582071
Atomization free energy at 298.15 K (kcal/mol): -1686.0106339791