Molecule SMILES: C1C2CC3OC1C23
Rotational constants A, B, C (GHz): 4.12041, 4.09885, 2.93987
Dipole moment mu (Debye): 1.7578
Isotropic polarizability alpha (Bohr^3): 59.35
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 542.4212
Zero-point vibrational energy (Hartree): 0.127448
Internal energy at 0 K (Hartree): -308.465534
Internal energy at 298.15 K (Hartree): -308.460588
Enthalpy at 298.15 K (Hartree): -308.459644
Free energy at 298.15 K (Hartree): -308.493864
Heat capacity at 298.15 K (cal/mol K): 20.549
Atomization energy at 0 K (kcal/mol): -1454.653085751
Atomization energy at 298.15 K (kcal/mol): -1464.881482451
Atomization enthalpy at 298.15 K (kcal/mol): -1473.179661467
Atomization free energy at 298.15 K (kcal/mol): -1354.800716126