Molecule SMILES: CC1CC(CC#C)CO1
Rotational constants A, B, C (GHz): 4.87492, 0.81295, 0.73282
Dipole moment mu (Debye): 1.5435
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1571.3326
Zero-point vibrational energy (Hartree): 0.181477
Internal energy at 0 K (Hartree): -387.071112
Internal energy at 298.15 K (Hartree): -387.061458
Enthalpy at 298.15 K (Hartree): -387.060514
Free energy at 298.15 K (Hartree): -387.106429
Heat capacity at 298.15 K (cal/mol K): 35.533
Atomization energy at 0 K (kcal/mol): -2026.2773892291
Atomization energy at 298.15 K (kcal/mol): -2038.8840450391
Atomization enthalpy at 298.15 K (kcal/mol): -2050.738945067
Atomization free energy at 298.15 K (kcal/mol): -1885.8132646331