Molecule SMILES: CCC1CC(=O)OCO1
Rotational constants A, B, C (GHz): 3.5821, 1.05194, 0.84913
Dipole moment mu (Debye): 3.8449
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1355.6293
Zero-point vibrational energy (Hartree): 0.159402
Internal energy at 0 K (Hartree): -460.209047
Internal energy at 298.15 K (Hartree): -460.200257
Enthalpy at 298.15 K (Hartree): -460.199313
Free energy at 298.15 K (Hartree): -460.243047
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1839.8237575321
Atomization energy at 298.15 K (kcal/mol): -1851.1942206121
Atomization enthalpy at 298.15 K (kcal/mol): -1861.8631286301
Atomization free energy at 298.15 K (kcal/mol): -1711.392118011