Molecule SMILES: CC(C)C1C2OC1C2O
Rotational constants A, B, C (GHz): 2.84231, 1.07023, 1.0412
Dipole moment mu (Debye): 1.6944
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1308.0551
Zero-point vibrational energy (Hartree): 0.180649
Internal energy at 0 K (Hartree): -424.156463
Internal energy at 298.15 K (Hartree): -424.147162
Enthalpy at 298.15 K (Hartree): -424.146218
Free energy at 298.15 K (Hartree): -424.190405
Heat capacity at 298.15 K (cal/mol K): 35.464
Atomization energy at 0 K (kcal/mol): -1943.160057125
Atomization energy at 298.15 K (kcal/mol): -1955.987596103
Atomization enthalpy at 298.15 K (kcal/mol): -1967.842496131
Atomization free energy at 298.15 K (kcal/mol): -1801.5770839821