Molecule SMILES: CC(O)CC1CC1C#C
Rotational constants A, B, C (GHz): 2.87405, 0.89707, 0.78047
Dipole moment mu (Debye): 2.1195
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1541.9587
Zero-point vibrational energy (Hartree): 0.179723
Internal energy at 0 K (Hartree): -387.046645
Internal energy at 298.15 K (Hartree): -387.036358
Enthalpy at 298.15 K (Hartree): -387.035414
Free energy at 298.15 K (Hartree): -387.082321
Heat capacity at 298.15 K (cal/mol K): 38.29
Atomization energy at 0 K (kcal/mol): -2010.9241265261
Atomization energy at 298.15 K (kcal/mol): -2023.133569139
Atomization enthalpy at 298.15 K (kcal/mol): -2034.988469167
Atomization free energy at 298.15 K (kcal/mol): -1870.685277661