Molecule SMILES: CCC1OC(=O)C1CC
Rotational constants A, B, C (GHz): 2.49727, 1.12868, 0.84869
Dipole moment mu (Debye): 4.0497
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1434.3778
Zero-point vibrational energy (Hartree): 0.181438
Internal energy at 0 K (Hartree): -424.2705
Internal energy at 298.15 K (Hartree): -424.260634
Enthalpy at 298.15 K (Hartree): -424.25969
Free energy at 298.15 K (Hartree): -424.305774
Heat capacity at 298.15 K (cal/mol K): 35.454
Atomization energy at 0 K (kcal/mol): -2014.7193009581
Atomization energy at 298.15 K (kcal/mol): -2027.192297351
Atomization enthalpy at 298.15 K (kcal/mol): -2039.047197379
Atomization free energy at 298.15 K (kcal/mol): -1873.972169803