Molecule SMILES: CC(C)C1C2OCC12O
Rotational constants A, B, C (GHz): 2.44466, 1.26641, 1.06471
Dipole moment mu (Debye): 1.1439
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1253.1276
Zero-point vibrational energy (Hartree): 0.18048
Internal energy at 0 K (Hartree): -424.179431
Internal energy at 298.15 K (Hartree): -424.169927
Enthalpy at 298.15 K (Hartree): -424.168983
Free energy at 298.15 K (Hartree): -424.213685
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -1957.5726838371
Atomization energy at 298.15 K (kcal/mol): -1970.272838488
Atomization enthalpy at 298.15 K (kcal/mol): -1982.1277385161
Atomization free energy at 298.15 K (kcal/mol): -1816.1854935021