Molecule SMILES: CC(=O)CC1CCC1
Rotational constants A, B, C (GHz): 5.05653, 1.0665, 0.96845
Dipole moment mu (Debye): 2.4479
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1267.6588
Zero-point vibrational energy (Hartree): 0.175663
Internal energy at 0 K (Hartree): -349.021331
Internal energy at 298.15 K (Hartree): -349.012376
Enthalpy at 298.15 K (Hartree): -349.011432
Free energy at 298.15 K (Hartree): -349.056096
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1898.887414648
Atomization energy at 298.15 K (kcal/mol): -1911.043518996
Atomization enthalpy at 298.15 K (kcal/mol): -1922.306050528
Atomization free energy at 298.15 K (kcal/mol): -1767.204023489