Molecule SMILES: CC#CCC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.57803, 0.96971, 0.80405
Dipole moment mu (Debye): 1.7736
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1474.4766
Zero-point vibrational energy (Hartree): 0.132536
Internal energy at 0 K (Hartree): -421.789839
Internal energy at 298.15 K (Hartree): -421.779832
Enthalpy at 298.15 K (Hartree): -421.778888
Free energy at 298.15 K (Hartree): -421.827782
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1713.785437337
Atomization energy at 298.15 K (kcal/mol): -1722.6157439851
Atomization enthalpy at 298.15 K (kcal/mol): -1732.098659993
Atomization free energy at 298.15 K (kcal/mol): -1601.4550512471