Molecule SMILES: CC1(C)C(O)C1C#C
Rotational constants A, B, C (GHz): 2.94594, 1.63856, 1.4576
Dipole moment mu (Debye): 1.0967
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 971.115
Zero-point vibrational energy (Hartree): 0.150202
Internal energy at 0 K (Hartree): -347.762396
Internal energy at 298.15 K (Hartree): -347.753033
Enthalpy at 298.15 K (Hartree): -347.752089
Free energy at 298.15 K (Hartree): -347.79564
Heat capacity at 298.15 K (cal/mol K): 34.587
Atomization energy at 0 K (kcal/mol): -1736.7459916471
Atomization energy at 298.15 K (kcal/mol): -1746.8689668351
Atomization enthalpy at 298.15 K (kcal/mol): -1756.945506357
Atomization free energy at 298.15 K (kcal/mol): -1617.479121071