Molecule SMILES: C1CC11COCC2NC12
Rotational constants A, B, C (GHz): 2.74373, 1.61989, 1.23148
Dipole moment mu (Debye): 1.951
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1069.2373
Zero-point vibrational energy (Hartree): 0.173619
Internal energy at 0 K (Hartree): -403.10948
Internal energy at 298.15 K (Hartree): -403.101921
Enthalpy at 298.15 K (Hartree): -403.100977
Free energy at 298.15 K (Hartree): -403.141323
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1901.7494831971
Atomization energy at 298.15 K (kcal/mol): -1914.781590109
Atomization enthalpy at 298.15 K (kcal/mol): -1926.043494132
Atomization free energy at 298.15 K (kcal/mol): -1765.482766302