Molecule SMILES: CCC(C)(C)C(C)OC
Rotational constants A, B, C (GHz): 2.61262, 0.9913, 0.89485
Dipole moment mu (Debye): 1.0442
Isotropic polarizability alpha (Bohr^3): 92.51
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1529.0933
Zero-point vibrational energy (Hartree): 0.248365
Internal energy at 0 K (Hartree): -390.694954
Internal energy at 298.15 K (Hartree): -390.682763
Enthalpy at 298.15 K (Hartree): -390.681819
Free energy at 298.15 K (Hartree): -390.732051
Heat capacity at 298.15 K (cal/mol K): 44.793
Atomization energy at 0 K (kcal/mol): -2416.7159990651
Atomization energy at 298.15 K (kcal/mol): -2433.0619810061
Atomization enthalpy at 298.15 K (kcal/mol): -2448.474857064
Atomization free energy at 298.15 K (kcal/mol): -2237.2559551731