Molecule SMILES: CC1(C2(O1)COC2)C
Rotational constants A, B, C (GHz): 3.72285, 1.60835, 1.38209
Dipole moment mu (Debye): 2.1237
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 962.7004
Zero-point vibrational energy (Hartree): 0.151328
Internal energy at 0 K (Hartree): -384.907435
Internal energy at 298.15 K (Hartree): -384.899036
Enthalpy at 298.15 K (Hartree): -384.898092
Free energy at 298.15 K (Hartree): -384.940019
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1691.0834167351
Atomization energy at 298.15 K (kcal/mol): -1701.81068309
Atomization enthalpy at 298.15 K (kcal/mol): -1711.887222612
Atomization free energy at 298.15 K (kcal/mol): -1571.146366547