Molecule SMILES: C1C2CC3NC3COC12
Rotational constants A, B, C (GHz): 2.89322, 1.59664, 1.18447
Dipole moment mu (Debye): 1.6787
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1070.9196
Zero-point vibrational energy (Hartree): 0.174068
Internal energy at 0 K (Hartree): -403.098475
Internal energy at 298.15 K (Hartree): -403.091083
Enthalpy at 298.15 K (Hartree): -403.090139
Free energy at 298.15 K (Hartree): -403.130098
Heat capacity at 298.15 K (cal/mol K): 30.374
Atomization energy at 0 K (kcal/mol): -1894.843746652
Atomization energy at 298.15 K (kcal/mol): -1907.9806475671
Atomization enthalpy at 298.15 K (kcal/mol): -1919.24255159
Atomization free energy at 298.15 K (kcal/mol): -1758.438977777