Molecule SMILES: CCC1(C=O)C2COC12
Rotational constants A, B, C (GHz): 2.02832, 1.71169, 1.1183
Dipole moment mu (Debye): 2.1476
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1139.2337
Zero-point vibrational energy (Hartree): 0.157446
Internal energy at 0 K (Hartree): -422.992063
Internal energy at 298.15 K (Hartree): -422.983158
Enthalpy at 298.15 K (Hartree): -422.982213
Free energy at 298.15 K (Hartree): -423.026035
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1840.340197439
Atomization energy at 298.15 K (kcal/mol): -1851.639124493
Atomization enthalpy at 298.15 K (kcal/mol): -1862.3074050021
Atomization free energy at 298.15 K (kcal/mol): -1712.147011338