Molecule SMILES: O=C1C2CC3(COC13)O2
Rotational constants A, B, C (GHz): 2.80254, 1.95441, 1.41941
Dipole moment mu (Debye): 4.236
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 895.9616
Zero-point vibrational energy (Hartree): 0.11305
Internal energy at 0 K (Hartree): -457.687406
Internal energy at 298.15 K (Hartree): -457.680905
Enthalpy at 298.15 K (Hartree): -457.679961
Free energy at 298.15 K (Hartree): -457.718215
Heat capacity at 298.15 K (cal/mol K): 25.992
Atomization energy at 0 K (kcal/mol): -1513.1745750911
Atomization energy at 298.15 K (kcal/mol): -1522.4271952961
Atomization enthalpy at 298.15 K (kcal/mol): -1530.724119294
Atomization free energy at 298.15 K (kcal/mol): -1409.4824778951