Molecule SMILES: CC1CC(C#C)C1(C)O
Rotational constants A, B, C (GHz): 2.48835, 1.23752, 1.07384
Dipole moment mu (Debye): 0.8403
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1248.5748
Zero-point vibrational energy (Hartree): 0.17941
Internal energy at 0 K (Hartree): -387.057853
Internal energy at 298.15 K (Hartree): -387.047785
Enthalpy at 298.15 K (Hartree): -387.046841
Free energy at 298.15 K (Hartree): -387.092021
Heat capacity at 298.15 K (cal/mol K): 38.698
Atomization energy at 0 K (kcal/mol): -2017.9572473981
Atomization energy at 298.15 K (kcal/mol): -2030.3041144821
Atomization enthalpy at 298.15 K (kcal/mol): -2042.15901451
Atomization free energy at 298.15 K (kcal/mol): -1876.7721149611