Molecule SMILES: COC(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.73266, 1.48296, 1.26773
Dipole moment mu (Debye): 1.0237
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1149.1637
Zero-point vibrational energy (Hartree): 0.219728
Internal energy at 0 K (Hartree): -351.410329
Internal energy at 298.15 K (Hartree): -351.399491
Enthalpy at 298.15 K (Hartree): -351.398546
Free energy at 298.15 K (Hartree): -351.445386
Heat capacity at 298.15 K (cal/mol K): 39.917
Atomization energy at 0 K (kcal/mol): -2142.301920802
Atomization energy at 298.15 K (kcal/mol): -2156.830636679
Atomization enthalpy at 298.15 K (kcal/mol): -2170.464524722
Atomization free energy at 298.15 K (kcal/mol): -1984.059838727