Molecule SMILES: CC1OC2CNC12CO
Rotational constants A, B, C (GHz): 2.08537, 1.59636, 1.29
Dipole moment mu (Debye): 3.6899
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1108.7651
Zero-point vibrational energy (Hartree): 0.170135
Internal energy at 0 K (Hartree): -440.231917
Internal energy at 298.15 K (Hartree): -440.222786
Enthalpy at 298.15 K (Hartree): -440.221842
Free energy at 298.15 K (Hartree): -440.265741
Heat capacity at 298.15 K (cal/mol K): 34.141
Atomization energy at 0 K (kcal/mol): -1841.9039498671
Atomization energy at 298.15 K (kcal/mol): -1853.9489851221
Atomization enthalpy at 298.15 K (kcal/mol): -1865.210889145
Atomization free energy at 298.15 K (kcal/mol): -1706.624304629