Molecule SMILES: CC1(CC(C1)(C#C)O)C
Rotational constants A, B, C (GHz): 2.624, 1.27776, 1.00975
Dipole moment mu (Debye): 1.1167
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1260.5989
Zero-point vibrational energy (Hartree): 0.17903
Internal energy at 0 K (Hartree): -387.052881
Internal energy at 298.15 K (Hartree): -387.042866
Enthalpy at 298.15 K (Hartree): -387.041922
Free energy at 298.15 K (Hartree): -387.086935
Heat capacity at 298.15 K (cal/mol K): 38.878
Atomization energy at 0 K (kcal/mol): -2014.8372726501
Atomization energy at 298.15 K (kcal/mol): -2027.2173977111
Atomization enthalpy at 298.15 K (kcal/mol): -2039.072297739
Atomization free energy at 298.15 K (kcal/mol): -1873.580604187