Molecule SMILES: CC12COC1CC21CN1
Rotational constants A, B, C (GHz): 2.57478, 1.58589, 1.34906
Dipole moment mu (Debye): 2.0032
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1050.126
Zero-point vibrational energy (Hartree): 0.170994
Internal energy at 0 K (Hartree): -403.087405
Internal energy at 298.15 K (Hartree): -403.079151
Enthalpy at 298.15 K (Hartree): -403.078206
Free energy at 298.15 K (Hartree): -403.120038
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1887.8972220221
Atomization energy at 298.15 K (kcal/mol): -1900.4932101791
Atomization enthalpy at 298.15 K (kcal/mol): -1911.754486693
Atomization free energy at 298.15 K (kcal/mol): -1752.1262372371