Molecule SMILES: C#CCC1CCC11CO1
Rotational constants A, B, C (GHz): 3.41699, 1.00215, 0.84704
Dipole moment mu (Debye): 1.5508
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1371.3816
Zero-point vibrational energy (Hartree): 0.157538
Internal energy at 0 K (Hartree): -385.824412
Internal energy at 298.15 K (Hartree): -385.81551
Enthalpy at 298.15 K (Hartree): -385.814566
Free energy at 298.15 K (Hartree): -385.858428
Heat capacity at 298.15 K (cal/mol K): 33.563
Atomization energy at 0 K (kcal/mol): -1871.8135388431
Atomization energy at 298.15 K (kcal/mol): -1883.1149759331
Atomization enthalpy at 298.15 K (kcal/mol): -1893.783883951
Atomization free energy at 298.15 K (kcal/mol): -1743.9039868101