Molecule SMILES: O=CC1CCCC(=O)O1
Rotational constants A, B, C (GHz): 3.03711, 1.18626, 0.88981
Dipole moment mu (Debye): 3.0592
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1250.6375
Zero-point vibrational energy (Hartree): 0.13538
Internal energy at 0 K (Hartree): -459.016418
Internal energy at 298.15 K (Hartree): -459.007989
Enthalpy at 298.15 K (Hartree): -459.007045
Free energy at 298.15 K (Hartree): -459.050696
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1719.2899462851
Atomization energy at 298.15 K (kcal/mol): -1729.1098346261
Atomization enthalpy at 298.15 K (kcal/mol): -1738.5927506341
Atomization free energy at 298.15 K (kcal/mol): -1604.4037160381