Molecule SMILES: CCC1OC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.7206, 1.33035, 1.06637
Dipole moment mu (Debye): 1.8026
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1190.7166
Zero-point vibrational energy (Hartree): 0.157967
Internal energy at 0 K (Hartree): -423.016237
Internal energy at 298.15 K (Hartree): -423.00766
Enthalpy at 298.15 K (Hartree): -423.006716
Free energy at 298.15 K (Hartree): -423.049984
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1855.5096000051
Atomization energy at 298.15 K (kcal/mol): -1867.014350011
Atomization enthalpy at 298.15 K (kcal/mol): -1877.683258029
Atomization free energy at 298.15 K (kcal/mol): -1727.175224379