Molecule SMILES: C#CCCCC1CC1
Rotational constants A, B, C (GHz): 7.8121, 0.70256, 0.67406
Dipole moment mu (Debye): 0.8036
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1669.2142
Zero-point vibrational energy (Hartree): 0.175615
Internal energy at 0 K (Hartree): -311.82745
Internal energy at 298.15 K (Hartree): -311.818282
Enthalpy at 298.15 K (Hartree): -311.817337
Free energy at 298.15 K (Hartree): -311.861992
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -1913.901194982
Atomization energy at 298.15 K (kcal/mol): -1925.9242674221
Atomization enthalpy at 298.15 K (kcal/mol): -1937.186171445
Atomization free energy at 298.15 K (kcal/mol): -1782.333892988