Molecule SMILES: CCC1CC(=O)C1OC
Rotational constants A, B, C (GHz): 2.33977, 1.18948, 0.89785
Dipole moment mu (Debye): 2.1487
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1387.5928
Zero-point vibrational energy (Hartree): 0.179992
Internal energy at 0 K (Hartree): -424.225751
Internal energy at 298.15 K (Hartree): -424.215657
Enthalpy at 298.15 K (Hartree): -424.214713
Free energy at 298.15 K (Hartree): -424.261292
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -1986.6389007171
Atomization energy at 298.15 K (kcal/mol): -1998.9688250581
Atomization enthalpy at 298.15 K (kcal/mol): -2010.8237250861
Atomization free energy at 298.15 K (kcal/mol): -1846.0593144651