Molecule SMILES: CCOC(CC)C(C)C
Rotational constants A, B, C (GHz): 1.76638, 1.16322, 0.7538
Dipole moment mu (Debye): 0.8219
Isotropic polarizability alpha (Bohr^3): 93.32
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1663.5981
Zero-point vibrational energy (Hartree): 0.248854
Internal energy at 0 K (Hartree): -390.702057
Internal energy at 298.15 K (Hartree): -390.689885
Enthalpy at 298.15 K (Hartree): -390.68894
Free energy at 298.15 K (Hartree): -390.740075
Heat capacity at 298.15 K (cal/mol K): 43.857
Atomization energy at 0 K (kcal/mol): -2421.1731954921
Atomization energy at 298.15 K (kcal/mol): -2437.531100104
Atomization enthalpy at 298.15 K (kcal/mol): -2452.943348653
Atomization free energy at 298.15 K (kcal/mol): -2242.291087389