Molecule SMILES: CC(C)C1C(O)C1C#C
Rotational constants A, B, C (GHz): 2.11931, 1.33552, 1.03844
Dipole moment mu (Debye): 1.0564
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1273.9501
Zero-point vibrational energy (Hartree): 0.179106
Internal energy at 0 K (Hartree): -387.047849
Internal energy at 298.15 K (Hartree): -387.037307
Enthalpy at 298.15 K (Hartree): -387.036362
Free energy at 298.15 K (Hartree): -387.083308
Heat capacity at 298.15 K (cal/mol K): 38.914
Atomization energy at 0 K (kcal/mol): -2011.679647362
Atomization energy at 298.15 K (kcal/mol): -2023.7290751801
Atomization enthalpy at 298.15 K (kcal/mol): -2035.583347699
Atomization free energy at 298.15 K (kcal/mol): -1871.304629044