Molecule SMILES: CCC(C)(C)OC(C)C
Rotational constants A, B, C (GHz): 2.10915, 1.06932, 0.95807
Dipole moment mu (Debye): 1.0287
Isotropic polarizability alpha (Bohr^3): 92.67
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1507.0247
Zero-point vibrational energy (Hartree): 0.24785
Internal energy at 0 K (Hartree): -390.707039
Internal energy at 298.15 K (Hartree): -390.694941
Enthalpy at 298.15 K (Hartree): -390.693997
Free energy at 298.15 K (Hartree): -390.744048
Heat capacity at 298.15 K (cal/mol K): 45.107
Atomization energy at 0 K (kcal/mol): -2424.2994453301
Atomization energy at 298.15 K (kcal/mol): -2440.703785608
Atomization enthalpy at 298.15 K (kcal/mol): -2456.116661666
Atomization free energy at 298.15 K (kcal/mol): -2244.7841806461