Molecule SMILES: CC(C)(C)C1OCC1O
Rotational constants A, B, C (GHz): 2.28756, 1.42672, 1.14496
Dipole moment mu (Debye): 2.4796
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1211.028
Zero-point vibrational energy (Hartree): 0.203207
Internal energy at 0 K (Hartree): -425.41072
Internal energy at 298.15 K (Hartree): -425.40026
Enthalpy at 298.15 K (Hartree): -425.399316
Free energy at 298.15 K (Hartree): -425.445458
Heat capacity at 298.15 K (cal/mol K): 39.307
Atomization energy at 0 K (kcal/mol): -2102.3659930241
Atomization energy at 298.15 K (kcal/mol): -2116.2433545591
Atomization enthalpy at 298.15 K (kcal/mol): -2129.284246597
Atomization free energy at 298.15 K (kcal/mol): -1947.911555273