Molecule SMILES: C1CC2(CC3OC23)O1
Rotational constants A, B, C (GHz): 4.88145, 1.70621, 1.59156
Dipole moment mu (Debye): 0.7997
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 838.0274
Zero-point vibrational energy (Hartree): 0.130438
Internal energy at 0 K (Hartree): -383.676059
Internal energy at 298.15 K (Hartree): -383.669356
Enthalpy at 298.15 K (Hartree): -383.668412
Free energy at 298.15 K (Hartree): -383.707153
Heat capacity at 298.15 K (cal/mol K): 25.606
Atomization energy at 0 K (kcal/mol): -1546.2355142651
Atomization energy at 298.15 K (kcal/mol): -1556.2499303961
Atomization enthalpy at 298.15 K (kcal/mol): -1565.140477908
Atomization free energy at 298.15 K (kcal/mol): -1438.7344374391