Molecule SMILES: CCC1(C)CC(C1)OC
Rotational constants A, B, C (GHz): 3.40719, 0.84722, 0.80334
Dipole moment mu (Debye): 1.0744
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1611.3317
Zero-point vibrational energy (Hartree): 0.227092
Internal energy at 0 K (Hartree): -389.482053
Internal energy at 298.15 K (Hartree): -389.471408
Enthalpy at 298.15 K (Hartree): -389.470464
Free energy at 298.15 K (Hartree): -389.51757
Heat capacity at 298.15 K (cal/mol K): 39.881
Atomization energy at 0 K (kcal/mol): -2283.4613253701
Atomization energy at 298.15 K (kcal/mol): -2299.0003307371
Atomization enthalpy at 298.15 K (kcal/mol): -2313.227214785
Atomization free energy at 298.15 K (kcal/mol): -2116.38077903