Molecule SMILES: CCC1CC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.7453, 1.31388, 1.04491
Dipole moment mu (Debye): 4.1042
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1200.1887
Zero-point vibrational energy (Hartree): 0.159465
Internal energy at 0 K (Hartree): -423.044276
Internal energy at 298.15 K (Hartree): -423.035935
Enthalpy at 298.15 K (Hartree): -423.034991
Free energy at 298.15 K (Hartree): -423.077741
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1873.1043248561
Atomization energy at 298.15 K (kcal/mol): -1884.7571669861
Atomization enthalpy at 298.15 K (kcal/mol): -1895.426075004
Atomization free energy at 298.15 K (kcal/mol): -1744.5929916921