Molecule SMILES: CCC1(COC1=O)CC
Rotational constants A, B, C (GHz): 2.06263, 1.43322, 1.21734
Dipole moment mu (Debye): 3.9273
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1195.3703
Zero-point vibrational energy (Hartree): 0.181422
Internal energy at 0 K (Hartree): -424.263787
Internal energy at 298.15 K (Hartree): -424.253902
Enthalpy at 298.15 K (Hartree): -424.252958
Free energy at 298.15 K (Hartree): -424.298781
Heat capacity at 298.15 K (cal/mol K): 35.753
Atomization energy at 0 K (kcal/mol): -2010.5068330411
Atomization energy at 298.15 K (kcal/mol): -2022.9679067631
Atomization enthalpy at 298.15 K (kcal/mol): -2034.822806791
Atomization free energy at 298.15 K (kcal/mol): -1869.5839993661