Molecule SMILES: CC1CC1(C)C(O)C#C
Rotational constants A, B, C (GHz): 2.90769, 1.11467, 0.94759
Dipole moment mu (Debye): 1.1625
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1330.4526
Zero-point vibrational energy (Hartree): 0.17902
Internal energy at 0 K (Hartree): -387.043356
Internal energy at 298.15 K (Hartree): -387.0328
Enthalpy at 298.15 K (Hartree): -387.031856
Free energy at 298.15 K (Hartree): -387.07841
Heat capacity at 298.15 K (cal/mol K): 39.377
Atomization energy at 0 K (kcal/mol): -2008.8602494251
Atomization energy at 298.15 K (kcal/mol): -2020.9008921171
Atomization enthalpy at 298.15 K (kcal/mol): -2032.755792145
Atomization free energy at 298.15 K (kcal/mol): -1868.2310899621