Molecule SMILES: CCC1(C)C(C)OC1C
Rotational constants A, B, C (GHz): 1.82839, 1.43705, 1.16257
Dipole moment mu (Debye): 1.5821
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1296.8261
Zero-point vibrational energy (Hartree): 0.22679
Internal energy at 0 K (Hartree): -389.492685
Internal energy at 298.15 K (Hartree): -389.481951
Enthalpy at 298.15 K (Hartree): -389.481007
Free energy at 298.15 K (Hartree): -389.527766
Heat capacity at 298.15 K (cal/mol K): 40.669
Atomization energy at 0 K (kcal/mol): -2290.1330010581
Atomization energy at 298.15 K (kcal/mol): -2305.6161581241
Atomization enthalpy at 298.15 K (kcal/mol): -2319.843042172
Atomization free energy at 298.15 K (kcal/mol): -2122.7788607941