Molecule SMILES: CC(C=O)C1OC2CC12
Rotational constants A, B, C (GHz): 2.81485, 1.2097, 0.9554
Dipole moment mu (Debye): 1.9098
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1254.71
Zero-point vibrational energy (Hartree): 0.157233
Internal energy at 0 K (Hartree): -422.988875
Internal energy at 298.15 K (Hartree): -422.979961
Enthalpy at 298.15 K (Hartree): -422.979017
Free energy at 298.15 K (Hartree): -423.023471
Heat capacity at 298.15 K (cal/mol K): 32.656
Atomization energy at 0 K (kcal/mol): -1838.3396987471
Atomization energy at 298.15 K (kcal/mol): -1849.63297822
Atomization enthalpy at 298.15 K (kcal/mol): -1860.301886238
Atomization free energy at 298.15 K (kcal/mol): -1710.538078262