Molecule SMILES: CCC1CCC(O1)C#C
Rotational constants A, B, C (GHz): 2.68609, 1.10157, 0.86193
Dipole moment mu (Debye): 1.5318
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1412.2726
Zero-point vibrational energy (Hartree): 0.181571
Internal energy at 0 K (Hartree): -387.070964
Internal energy at 298.15 K (Hartree): -387.061323
Enthalpy at 298.15 K (Hartree): -387.060379
Free energy at 298.15 K (Hartree): -387.107019
Heat capacity at 298.15 K (cal/mol K): 35.52
Atomization energy at 0 K (kcal/mol): -2026.1845178971
Atomization energy at 298.15 K (kcal/mol): -2038.7993313241
Atomization enthalpy at 298.15 K (kcal/mol): -2050.654231352
Atomization free energy at 298.15 K (kcal/mol): -1886.1834949431