Molecule SMILES: CC(C)OC
Rotational constants A, B, C (GHz): 7.55335, 3.78323, 2.80566
Dipole moment mu (Debye): 1.0758
Isotropic polarizability alpha (Bohr^3): 49.8
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 507.9614
Zero-point vibrational energy (Hartree): 0.135681
Internal energy at 0 K (Hartree): -233.545899
Internal energy at 298.15 K (Hartree): -233.539034
Enthalpy at 298.15 K (Hartree): -233.53809
Free energy at 298.15 K (Hartree): -233.57582
Heat capacity at 298.15 K (cal/mol K): 23.573
Atomization energy at 0 K (kcal/mol): -1312.436328518
Atomization energy at 298.15 K (kcal/mol): -1321.459280429
Atomization enthalpy at 298.15 K (kcal/mol): -1329.758714463
Atomization free energy at 298.15 K (kcal/mol): -1218.46560075