Molecule SMILES: COC(=O)C#CC(C)O
Rotational constants A, B, C (GHz): 4.16529, 0.62498, 0.5742
Dipole moment mu (Debye): 1.9397
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1932.2452
Zero-point vibrational energy (Hartree): 0.132664
Internal energy at 0 K (Hartree): -458.957689
Internal energy at 298.15 K (Hartree): -458.947148
Enthalpy at 298.15 K (Hartree): -458.946204
Free energy at 298.15 K (Hartree): -458.995101
Heat capacity at 298.15 K (cal/mol K): 35.459
Atomization energy at 0 K (kcal/mol): -1682.4369702241
Atomization energy at 298.15 K (kcal/mol): -1690.931559557
Atomization enthalpy at 298.15 K (kcal/mol): -1700.414475565
Atomization free energy at 298.15 K (kcal/mol): -1569.517353183