Molecule SMILES: CCC1OCC(C)(C)O1
Rotational constants A, B, C (GHz): 3.42734, 1.01011, 0.96467
Dipole moment mu (Debye): 1.0399
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1397.6015
Zero-point vibrational energy (Hartree): 0.203924
Internal energy at 0 K (Hartree): -425.450582
Internal energy at 298.15 K (Hartree): -425.440425
Enthalpy at 298.15 K (Hartree): -425.43948
Free energy at 298.15 K (Hartree): -425.485941
Heat capacity at 298.15 K (cal/mol K): 37.755
Atomization energy at 0 K (kcal/mol): -2127.3797567821
Atomization energy at 298.15 K (kcal/mol): -2141.447253544
Atomization enthalpy at 298.15 K (kcal/mol): -2154.487518073
Atomization free energy at 298.15 K (kcal/mol): -1973.3150021201