Molecule SMILES: CC1(C)CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.13395, 1.51128, 1.08967
Dipole moment mu (Debye): 1.553
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1204.7466
Zero-point vibrational energy (Hartree): 0.179751
Internal energy at 0 K (Hartree): -387.054595
Internal energy at 298.15 K (Hartree): -387.044708
Enthalpy at 298.15 K (Hartree): -387.043763
Free energy at 298.15 K (Hartree): -387.088542
Heat capacity at 298.15 K (cal/mol K): 38.295
Atomization energy at 0 K (kcal/mol): -2015.9128230761
Atomization energy at 298.15 K (kcal/mol): -2028.3732692891
Atomization enthalpy at 298.15 K (kcal/mol): -2040.227541808
Atomization free energy at 298.15 K (kcal/mol): -1874.5890111501