Molecule SMILES: OC(C#C)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.74703, 0.9392, 0.85296
Dipole moment mu (Debye): 3.1868
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1342.4004
Zero-point vibrational energy (Hartree): 0.132646
Internal energy at 0 K (Hartree): -421.791946
Internal energy at 298.15 K (Hartree): -421.782642
Enthalpy at 298.15 K (Hartree): -421.781698
Free energy at 298.15 K (Hartree): -421.826544
Heat capacity at 298.15 K (cal/mol K): 34.024
Atomization energy at 0 K (kcal/mol): -1715.1075988001
Atomization energy at 298.15 K (kcal/mol): -1724.379044275
Atomization enthalpy at 298.15 K (kcal/mol): -1733.861960283
Atomization free energy at 298.15 K (kcal/mol): -1600.6781951051