Molecule SMILES: CC1CC(O)CC1C#C
Rotational constants A, B, C (GHz): 1.98229, 1.54033, 1.16387
Dipole moment mu (Debye): 1.6947
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1185.145
Zero-point vibrational energy (Hartree): 0.181765
Internal energy at 0 K (Hartree): -387.071911
Internal energy at 298.15 K (Hartree): -387.0624
Enthalpy at 298.15 K (Hartree): -387.061456
Free energy at 298.15 K (Hartree): -387.106211
Heat capacity at 298.15 K (cal/mol K): 36.391
Atomization energy at 0 K (kcal/mol): -2026.7787689201
Atomization energy at 298.15 K (kcal/mol): -2039.4751585171
Atomization enthalpy at 298.15 K (kcal/mol): -2051.330058545
Atomization free energy at 298.15 K (kcal/mol): -1885.676467671