Molecule SMILES: CC1(C)OC1C(=O)C#C
Rotational constants A, B, C (GHz): 2.9384, 1.07116, 0.95577
Dipole moment mu (Debye): 3.8061
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1293.8406
Zero-point vibrational energy (Hartree): 0.131398
Internal energy at 0 K (Hartree): -421.790668
Internal energy at 298.15 K (Hartree): -421.780958
Enthalpy at 298.15 K (Hartree): -421.780014
Free energy at 298.15 K (Hartree): -421.825434
Heat capacity at 298.15 K (cal/mol K): 34.985
Atomization energy at 0 K (kcal/mol): -1714.3056422981
Atomization energy at 298.15 K (kcal/mol): -1723.322319119
Atomization enthalpy at 298.15 K (kcal/mol): -1732.805235127
Atomization free energy at 298.15 K (kcal/mol): -1599.981660115