Molecule SMILES: CC12CC1CCOC2
Rotational constants A, B, C (GHz): 3.28572, 1.96094, 1.56199
Dipole moment mu (Debye): 1.3162
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 909.0664
Zero-point vibrational energy (Hartree): 0.179053
Internal energy at 0 K (Hartree): -349.003773
Internal energy at 298.15 K (Hartree): -348.996324
Enthalpy at 298.15 K (Hartree): -348.99538
Free energy at 298.15 K (Hartree): -349.03499
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1887.8696116261
Atomization energy at 298.15 K (kcal/mol): -1900.9707445281
Atomization enthalpy at 298.15 K (kcal/mol): -1912.23327606
Atomization free energy at 298.15 K (kcal/mol): -1753.9598185351