Molecule SMILES: CC1OCC1(C)CO
Rotational constants A, B, C (GHz): 3.29379, 1.5198, 1.3356
Dipole moment mu (Debye): 2.1653
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1021.5945
Zero-point vibrational energy (Hartree): 0.175193
Internal energy at 0 K (Hartree): -386.12215
Internal energy at 298.15 K (Hartree): -386.112876
Enthalpy at 298.15 K (Hartree): -386.111931
Free energy at 298.15 K (Hartree): -386.156017
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1825.476391756
Atomization energy at 298.15 K (kcal/mol): -1837.431693224
Atomization enthalpy at 298.15 K (kcal/mol): -1848.693597247
Atomization free energy at 298.15 K (kcal/mol): -1692.973473843