Molecule SMILES: OC1CC11CCC1C#C
Rotational constants A, B, C (GHz): 2.31653, 1.37037, 1.0916
Dipole moment mu (Debye): 1.2098
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1188.3796
Zero-point vibrational energy (Hartree): 0.157459
Internal energy at 0 K (Hartree): -385.824384
Internal energy at 298.15 K (Hartree): -385.815319
Enthalpy at 298.15 K (Hartree): -385.814374
Free energy at 298.15 K (Hartree): -385.858062
Heat capacity at 298.15 K (cal/mol K): 34.716
Atomization energy at 0 K (kcal/mol): -1871.7959685911
Atomization energy at 298.15 K (kcal/mol): -1882.9951217141
Atomization enthalpy at 298.15 K (kcal/mol): -1893.663402223
Atomization free energy at 298.15 K (kcal/mol): -1743.6743185161