Molecule SMILES: CCC(C)C(C)(C)OC
Rotational constants A, B, C (GHz): 2.64326, 0.97544, 0.88147
Dipole moment mu (Debye): 1.0641
Isotropic polarizability alpha (Bohr^3): 92.5
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1546.2414
Zero-point vibrational energy (Hartree): 0.248358
Internal energy at 0 K (Hartree): -390.694676
Internal energy at 298.15 K (Hartree): -390.682541
Enthalpy at 298.15 K (Hartree): -390.681597
Free energy at 298.15 K (Hartree): -390.731638
Heat capacity at 298.15 K (cal/mol K): 44.878
Atomization energy at 0 K (kcal/mol): -2416.5415515631
Atomization energy at 298.15 K (kcal/mol): -2432.9226740081
Atomization enthalpy at 298.15 K (kcal/mol): -2448.335550066
Atomization free energy at 298.15 K (kcal/mol): -2236.996793956