Molecule SMILES: CCC1(CCC1=O)OC
Rotational constants A, B, C (GHz): 2.04228, 1.49199, 1.14911
Dipole moment mu (Debye): 1.9888
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1203.4407
Zero-point vibrational energy (Hartree): 0.179833
Internal energy at 0 K (Hartree): -424.22755
Internal energy at 298.15 K (Hartree): -424.217448
Enthalpy at 298.15 K (Hartree): -424.216504
Free energy at 298.15 K (Hartree): -424.262627
Heat capacity at 298.15 K (cal/mol K): 36.64
Atomization energy at 0 K (kcal/mol): -1987.7677894081
Atomization energy at 298.15 K (kcal/mol): -2000.0926936771
Atomization enthalpy at 298.15 K (kcal/mol): -2011.947593705
Atomization free energy at 298.15 K (kcal/mol): -1846.8970389801