Molecule SMILES: CC12C3OCC1CC23O
Rotational constants A, B, C (GHz): 2.38413, 1.73908, 1.48326
Dipole moment mu (Debye): 0.6252
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 996.514
Zero-point vibrational energy (Hartree): 0.159462
Internal energy at 0 K (Hartree): -422.997332
Internal energy at 298.15 K (Hartree): -422.989282
Enthalpy at 298.15 K (Hartree): -422.988338
Free energy at 298.15 K (Hartree): -423.029369
Heat capacity at 298.15 K (cal/mol K): 31.765
Atomization energy at 0 K (kcal/mol): -1843.64654236
Atomization energy at 298.15 K (kcal/mol): -1855.481989609
Atomization enthalpy at 298.15 K (kcal/mol): -1866.150897627
Atomization free energy at 298.15 K (kcal/mol): -1714.239126344