Molecule SMILES: CC1C2OC1C2(C)O
Rotational constants A, B, C (GHz): 4.06673, 1.74157, 1.4304
Dipole moment mu (Debye): 1.8896
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 921.5318
Zero-point vibrational energy (Hartree): 0.152331
Internal energy at 0 K (Hartree): -384.875977
Internal energy at 298.15 K (Hartree): -384.868254
Enthalpy at 298.15 K (Hartree): -384.86731
Free energy at 298.15 K (Hartree): -384.907361
Heat capacity at 298.15 K (cal/mol K): 30.507
Atomization energy at 0 K (kcal/mol): -1671.343238613
Atomization energy at 298.15 K (kcal/mol): -1682.494701052
Atomization enthalpy at 298.15 K (kcal/mol): -1692.571240574
Atomization free energy at 298.15 K (kcal/mol): -1550.653177625