Molecule SMILES: CCC(C)CCCOC
Rotational constants A, B, C (GHz): 5.25263, 0.47009, 0.44852
Dipole moment mu (Debye): 0.9902
Isotropic polarizability alpha (Bohr^3): 94.7
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 2568.9915
Zero-point vibrational energy (Hartree): 0.249518
Internal energy at 0 K (Hartree): -390.694513
Internal energy at 298.15 K (Hartree): -390.68226
Enthalpy at 298.15 K (Hartree): -390.681316
Free energy at 298.15 K (Hartree): -390.733358
Heat capacity at 298.15 K (cal/mol K): 42.88
Atomization energy at 0 K (kcal/mol): -2416.439267596
Atomization energy at 298.15 K (kcal/mol): -2432.7463439791
Atomization enthalpy at 298.15 K (kcal/mol): -2448.159220037
Atomization free energy at 298.15 K (kcal/mol): -2238.0761094361