Molecule SMILES: CCC(C)C1CC1OC
Rotational constants A, B, C (GHz): 2.52466, 0.92916, 0.80464
Dipole moment mu (Debye): 1.0161
Isotropic polarizability alpha (Bohr^3): 90.18
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1604.6115
Zero-point vibrational energy (Hartree): 0.226701
Internal energy at 0 K (Hartree): -389.472627
Internal energy at 298.15 K (Hartree): -389.461546
Enthalpy at 298.15 K (Hartree): -389.460602
Free energy at 298.15 K (Hartree): -389.509141
Heat capacity at 298.15 K (cal/mol K): 40.463
Atomization energy at 0 K (kcal/mol): -2277.5464255361
Atomization energy at 298.15 K (kcal/mol): -2292.8118369791
Atomization enthalpy at 298.15 K (kcal/mol): -2307.038721027
Atomization free energy at 298.15 K (kcal/mol): -2111.0915056691