Molecule SMILES: CCC(C)OCC1CC1
Rotational constants A, B, C (GHz): 2.70978, 0.81763, 0.66563
Dipole moment mu (Debye): 0.8516
Isotropic polarizability alpha (Bohr^3): 90.49
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1801.8277
Zero-point vibrational energy (Hartree): 0.2269
Internal energy at 0 K (Hartree): -389.480531
Internal energy at 298.15 K (Hartree): -389.469508
Enthalpy at 298.15 K (Hartree): -389.468563
Free energy at 298.15 K (Hartree): -389.517964
Heat capacity at 298.15 K (cal/mol K): 39.936
Atomization energy at 0 K (kcal/mol): -2282.506256672
Atomization energy at 298.15 K (kcal/mol): -2297.8080636371
Atomization enthalpy at 298.15 K (kcal/mol): -2312.034320176
Atomization free energy at 298.15 K (kcal/mol): -2116.628017576