Molecule SMILES: CC1CC(C)(O)C1C#C
Rotational constants A, B, C (GHz): 1.99382, 1.59529, 1.15373
Dipole moment mu (Debye): 1.9588
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1187.2826
Zero-point vibrational energy (Hartree): 0.179312
Internal energy at 0 K (Hartree): -387.05382
Internal energy at 298.15 K (Hartree): -387.043761
Enthalpy at 298.15 K (Hartree): -387.042817
Free energy at 298.15 K (Hartree): -387.087942
Heat capacity at 298.15 K (cal/mol K): 38.608
Atomization energy at 0 K (kcal/mol): -2015.426503601
Atomization energy at 298.15 K (kcal/mol): -2027.7790182661
Atomization enthalpy at 298.15 K (kcal/mol): -2039.633918294
Atomization free energy at 298.15 K (kcal/mol): -1874.2125057501