Molecule SMILES: CC#CCC1CC(=O)O1
Rotational constants A, B, C (GHz): 4.70356, 0.69836, 0.63485
Dipole moment mu (Debye): 4.0571
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1737.2295
Zero-point vibrational energy (Hartree): 0.134107
Internal energy at 0 K (Hartree): -421.833992
Internal energy at 298.15 K (Hartree): -421.824577
Enthalpy at 298.15 K (Hartree): -421.823633
Free energy at 298.15 K (Hartree): -421.870387
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -1741.4918422141
Atomization energy at 298.15 K (kcal/mol): -1750.6936341901
Atomization enthalpy at 298.15 K (kcal/mol): -1760.176550198
Atomization free energy at 298.15 K (kcal/mol): -1628.1900721921