Molecule SMILES: C1CC1(C2COC2)O
Rotational constants A, B, C (GHz): 4.29372, 1.38808, 1.37696
Dipole moment mu (Debye): 3.26
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 981.7879
Zero-point vibrational energy (Hartree): 0.152766
Internal energy at 0 K (Hartree): -384.893241
Internal energy at 298.15 K (Hartree): -384.88494
Enthalpy at 298.15 K (Hartree): -384.883996
Free energy at 298.15 K (Hartree): -384.926684
Heat capacity at 298.15 K (cal/mol K): 30.059
Atomization energy at 0 K (kcal/mol): -1682.176553989
Atomization energy at 298.15 K (kcal/mol): -1692.965316226
Atomization enthalpy at 298.15 K (kcal/mol): -1703.041855748
Atomization free energy at 298.15 K (kcal/mol): -1562.7785340321