Molecule SMILES: COC(C)C(C)C(C)C
Rotational constants A, B, C (GHz): 2.14249, 1.01565, 0.90069
Dipole moment mu (Debye): 1.0233
Isotropic polarizability alpha (Bohr^3): 92.79
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1559.6939
Zero-point vibrational energy (Hartree): 0.248743
Internal energy at 0 K (Hartree): -390.694835
Internal energy at 298.15 K (Hartree): -390.682593
Enthalpy at 298.15 K (Hartree): -390.681649
Free energy at 298.15 K (Hartree): -390.733001
Heat capacity at 298.15 K (cal/mol K): 44.285
Atomization energy at 0 K (kcal/mol): -2416.6413254941
Atomization energy at 298.15 K (kcal/mol): -2432.9553044761
Atomization enthalpy at 298.15 K (kcal/mol): -2448.368180534
Atomization free energy at 298.15 K (kcal/mol): -2237.852088723