Molecule SMILES: CC1(C)OC1(C=O)C#C
Rotational constants A, B, C (GHz): 1.99094, 1.737, 1.06506
Dipole moment mu (Debye): 3.2866
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1146.7588
Zero-point vibrational energy (Hartree): 0.130466
Internal energy at 0 K (Hartree): -421.786195
Internal energy at 298.15 K (Hartree): -421.776366
Enthalpy at 298.15 K (Hartree): -421.775421
Free energy at 298.15 K (Hartree): -421.820423
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1711.4987945411
Atomization energy at 298.15 K (kcal/mol): -1720.440797791
Atomization enthalpy at 298.15 K (kcal/mol): -1729.92308629
Atomization free energy at 298.15 K (kcal/mol): -1596.837212516