Molecule SMILES: CC1=NCC(O1)(C)C
Rotational constants A, B, C (GHz): 3.62899, 1.58611, 1.47706
Dipole moment mu (Debye): 1.5642
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 977.7357
Zero-point vibrational energy (Hartree): 0.164357
Internal energy at 0 K (Hartree): -365.106731
Internal energy at 298.15 K (Hartree): -365.098084
Enthalpy at 298.15 K (Hartree): -365.09714
Free energy at 298.15 K (Hartree): -365.139852
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -1803.872511904
Atomization energy at 298.15 K (kcal/mol): -1815.332708771
Atomization enthalpy at 298.15 K (kcal/mol): -1826.002244298
Atomization free energy at 298.15 K (kcal/mol): -1677.534869916