Molecule SMILES: CC(OC=O)C1CCC1
Rotational constants A, B, C (GHz): 2.81179, 0.95706, 0.75641
Dipole moment mu (Debye): 4.176
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1522.0962
Zero-point vibrational energy (Hartree): 0.18101
Internal energy at 0 K (Hartree): -424.246221
Internal energy at 298.15 K (Hartree): -424.23641
Enthalpy at 298.15 K (Hartree): -424.235466
Free energy at 298.15 K (Hartree): -424.282725
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -1999.484009947
Atomization energy at 298.15 K (kcal/mol): -2011.991519335
Atomization enthalpy at 298.15 K (kcal/mol): -2023.846419363
Atomization free energy at 298.15 K (kcal/mol): -1859.5087148621