Molecule SMILES: COC(C)(C)CC(C)O
Rotational constants A, B, C (GHz): 2.43051, 1.04648, 0.89455
Dipole moment mu (Debye): 3.1318
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1485.6631
Zero-point vibrational energy (Hartree): 0.225231
Internal energy at 0 K (Hartree): -426.630047
Internal energy at 298.15 K (Hartree): -426.618402
Enthalpy at 298.15 K (Hartree): -426.617457
Free energy at 298.15 K (Hartree): -426.66684
Heat capacity at 298.15 K (cal/mol K): 43.06
Atomization energy at 0 K (kcal/mol): -2239.6530395531
Atomization energy at 298.15 K (kcal/mol): -2254.563908411
Atomization enthalpy at 298.15 K (kcal/mol): -2268.79016495
Atomization free energy at 298.15 K (kcal/mol): -2073.1171710251