Molecule SMILES: CC(=O)C1CC(O1)C#C
Rotational constants A, B, C (GHz): 4.77796, 0.89088, 0.79365
Dipole moment mu (Debye): 1.353
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1411.4667
Zero-point vibrational energy (Hartree): 0.132403
Internal energy at 0 K (Hartree): -421.788295
Internal energy at 298.15 K (Hartree): -421.778816
Enthalpy at 298.15 K (Hartree): -421.777871
Free energy at 298.15 K (Hartree): -421.824295
Heat capacity at 298.15 K (cal/mol K): 33.328
Atomization energy at 0 K (kcal/mol): -1712.8165634411
Atomization energy at 298.15 K (kcal/mol): -1721.978194841
Atomization enthalpy at 298.15 K (kcal/mol): -1731.46048334
Atomization free energy at 298.15 K (kcal/mol): -1599.2669273641