Molecule SMILES: OC1CC2(CC#C)CC12
Rotational constants A, B, C (GHz): 4.22617, 0.92006, 0.87443
Dipole moment mu (Debye): 1.3579
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1365.8646
Zero-point vibrational energy (Hartree): 0.157712
Internal energy at 0 K (Hartree): -385.823684
Internal energy at 298.15 K (Hartree): -385.814687
Enthalpy at 298.15 K (Hartree): -385.813743
Free energy at 298.15 K (Hartree): -385.857585
Heat capacity at 298.15 K (cal/mol K): 34.368
Atomization energy at 0 K (kcal/mol): -1871.3567122911
Atomization energy at 298.15 K (kcal/mol): -1882.5985360261
Atomization enthalpy at 298.15 K (kcal/mol): -1893.267444044
Atomization free energy at 298.15 K (kcal/mol): -1743.374996723