Molecule SMILES: CC12COC1(C)C1CN21
Rotational constants A, B, C (GHz): 2.13527, 1.92103, 1.60313
Dipole moment mu (Debye): 1.985
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 989.0871
Zero-point vibrational energy (Hartree): 0.170123
Internal energy at 0 K (Hartree): -403.093725
Internal energy at 298.15 K (Hartree): -403.08535
Enthalpy at 298.15 K (Hartree): -403.084406
Free energy at 298.15 K (Hartree): -403.125978
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1891.8630789021
Atomization energy at 298.15 K (kcal/mol): -1904.38313847
Atomization enthalpy at 298.15 K (kcal/mol): -1915.645042493
Atomization free energy at 298.15 K (kcal/mol): -1755.853640697