Molecule SMILES: CCC1OC(C)(C)C1C
Rotational constants A, B, C (GHz): 2.32411, 1.18103, 1.00289
Dipole moment mu (Debye): 1.5875
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1395.7854
Zero-point vibrational energy (Hartree): 0.22659
Internal energy at 0 K (Hartree): -389.499426
Internal energy at 298.15 K (Hartree): -389.488583
Enthalpy at 298.15 K (Hartree): -389.487639
Free energy at 298.15 K (Hartree): -389.534978
Heat capacity at 298.15 K (cal/mol K): 40.758
Atomization energy at 0 K (kcal/mol): -2294.3630392271
Atomization energy at 298.15 K (kcal/mol): -2309.777797812
Atomization enthalpy at 298.15 K (kcal/mol): -2324.00468186
Atomization free energy at 298.15 K (kcal/mol): -2127.304455702