Molecule SMILES: CCC1OCC1(C)CO
Rotational constants A, B, C (GHz): 3.10182, 0.9736, 0.90264
Dipole moment mu (Debye): 2.0372
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1435.6702
Zero-point vibrational energy (Hartree): 0.203698
Internal energy at 0 K (Hartree): -425.410863
Internal energy at 298.15 K (Hartree): -425.400232
Enthalpy at 298.15 K (Hartree): -425.399288
Free energy at 298.15 K (Hartree): -425.446631
Heat capacity at 298.15 K (cal/mol K): 38.634
Atomization energy at 0 K (kcal/mol): -2102.4557268111
Atomization energy at 298.15 K (kcal/mol): -2116.2257843071
Atomization enthalpy at 298.15 K (kcal/mol): -2129.266676345
Atomization free energy at 298.15 K (kcal/mol): -1948.6476233301