Molecule SMILES: CC(O)CC1CCC1=O
Rotational constants A, B, C (GHz): 3.00189, 0.92136, 0.83959
Dipole moment mu (Debye): 3.3593
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1484.7863
Zero-point vibrational energy (Hartree): 0.180309
Internal energy at 0 K (Hartree): -424.240273
Internal energy at 298.15 K (Hartree): -424.230342
Enthalpy at 298.15 K (Hartree): -424.229398
Free energy at 298.15 K (Hartree): -424.275771
Heat capacity at 298.15 K (cal/mol K): 36.421
Atomization energy at 0 K (kcal/mol): -1995.7515864151
Atomization energy at 298.15 K (kcal/mol): -2008.1837947231
Atomization enthalpy at 298.15 K (kcal/mol): -2020.038694751
Atomization free energy at 298.15 K (kcal/mol): -1855.145017276