Molecule SMILES: CC(C#C)C1OC1C=O
Rotational constants A, B, C (GHz): 2.301, 1.2329, 1.02887
Dipole moment mu (Debye): 2.6626
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1230.3663
Zero-point vibrational energy (Hartree): 0.132136
Internal energy at 0 K (Hartree): -421.776119
Internal energy at 298.15 K (Hartree): -421.766607
Enthalpy at 298.15 K (Hartree): -421.765663
Free energy at 298.15 K (Hartree): -421.810979
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1705.1760138571
Atomization energy at 298.15 K (kcal/mol): -1714.3169374601
Atomization enthalpy at 298.15 K (kcal/mol): -1723.7998534681
Atomization free energy at 298.15 K (kcal/mol): -1590.91101752