Molecule SMILES: CC12CCOC1C1CN21
Rotational constants A, B, C (GHz): 2.34516, 1.97631, 1.50107
Dipole moment mu (Debye): 1.0433
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 976.4408
Zero-point vibrational energy (Hartree): 0.172529
Internal energy at 0 K (Hartree): -403.106912
Internal energy at 298.15 K (Hartree): -403.099357
Enthalpy at 298.15 K (Hartree): -403.098413
Free energy at 298.15 K (Hartree): -403.138469
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1900.1380400851
Atomization energy at 298.15 K (kcal/mol): -1913.172657033
Atomization enthalpy at 298.15 K (kcal/mol): -1924.434561056
Atomization free energy at 298.15 K (kcal/mol): -1763.691855616