Molecule SMILES: CC#CC(=O)C1CCO1
Rotational constants A, B, C (GHz): 3.80805, 0.83497, 0.73464
Dipole moment mu (Debye): 4.7898
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1561.6386
Zero-point vibrational energy (Hartree): 0.133521
Internal energy at 0 K (Hartree): -421.791481
Internal energy at 298.15 K (Hartree): -421.781693
Enthalpy at 298.15 K (Hartree): -421.780749
Free energy at 298.15 K (Hartree): -421.829736
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1714.815807115
Atomization energy at 298.15 K (kcal/mol): -1723.7835382341
Atomization enthalpy at 298.15 K (kcal/mol): -1733.2664542421
Atomization free energy at 298.15 K (kcal/mol): -1602.6812038331