Molecule SMILES: CC(=O)C1CCC2OC12
Rotational constants A, B, C (GHz): 3.14863, 1.21293, 1.14254
Dipole moment mu (Debye): 2.8036
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1154.4608
Zero-point vibrational energy (Hartree): 0.159239
Internal energy at 0 K (Hartree): -423.043398
Internal energy at 298.15 K (Hartree): -423.034991
Enthalpy at 298.15 K (Hartree): -423.034047
Free energy at 298.15 K (Hartree): -423.076907
Heat capacity at 298.15 K (cal/mol K): 31.618
Atomization energy at 0 K (kcal/mol): -1872.5533719541
Atomization energy at 298.15 K (kcal/mol): -1884.16479849
Atomization enthalpy at 298.15 K (kcal/mol): -1894.833706508
Atomization free energy at 298.15 K (kcal/mol): -1744.0696491861