Molecule SMILES: CCC(=O)C1(CCC1)O
Rotational constants A, B, C (GHz): 2.90018, 1.15809, 0.98614
Dipole moment mu (Debye): 2.6208
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1310.6425
Zero-point vibrational energy (Hartree): 0.180051
Internal energy at 0 K (Hartree): -424.240223
Internal energy at 298.15 K (Hartree): -424.23025
Enthalpy at 298.15 K (Hartree): -424.229306
Free energy at 298.15 K (Hartree): -424.275632
Heat capacity at 298.15 K (cal/mol K): 36.801
Atomization energy at 0 K (kcal/mol): -1995.7202109651
Atomization energy at 298.15 K (kcal/mol): -2008.126063895
Atomization enthalpy at 298.15 K (kcal/mol): -2019.980963923
Atomization free energy at 298.15 K (kcal/mol): -1855.057793525