Molecule SMILES: C#CCC1C2CCCC12
Rotational constants A, B, C (GHz): 3.11377, 1.10004, 1.03796
Dipole moment mu (Debye): 0.9026
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1271.2191
Zero-point vibrational energy (Hartree): 0.183663
Internal energy at 0 K (Hartree): -349.921566
Internal energy at 298.15 K (Hartree): -349.912848
Enthalpy at 298.15 K (Hartree): -349.911904
Free energy at 298.15 K (Hartree): -349.955674
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -2069.111781078
Atomization energy at 298.15 K (kcal/mol): -2082.3064128211
Atomization enthalpy at 298.15 K (kcal/mol): -2094.161312849
Atomization free energy at 298.15 K (kcal/mol): -1928.145021773