Molecule SMILES: CC(C)(O)C1CC1C#C
Rotational constants A, B, C (GHz): 2.44714, 1.30923, 1.09859
Dipole moment mu (Debye): 1.5705
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1219.1496
Zero-point vibrational energy (Hartree): 0.179554
Internal energy at 0 K (Hartree): -387.049177
Internal energy at 298.15 K (Hartree): -387.039197
Enthalpy at 298.15 K (Hartree): -387.038253
Free energy at 298.15 K (Hartree): -387.083208
Heat capacity at 298.15 K (cal/mol K): 38.94
Atomization energy at 0 K (kcal/mol): -2012.512979314
Atomization energy at 298.15 K (kcal/mol): -2024.91506719
Atomization enthalpy at 298.15 K (kcal/mol): -2036.769967218
Atomization free energy at 298.15 K (kcal/mol): -1871.241878144