Molecule SMILES: C1CC23C1OC1C2NC31
Rotational constants A, B, C (GHz): 3.10466, 1.97807, 1.48588
Dipole moment mu (Debye): 0.2425
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 903.5604
Zero-point vibrational energy (Hartree): 0.150374
Internal energy at 0 K (Hartree): -401.837219
Internal energy at 298.15 K (Hartree): -401.831016
Enthalpy at 298.15 K (Hartree): -401.830072
Free energy at 298.15 K (Hartree): -401.86742
Heat capacity at 298.15 K (cal/mol K): 26.759
Atomization energy at 0 K (kcal/mol): -1731.2458752621
Atomization energy at 298.15 K (kcal/mol): -1743.35177889
Atomization enthalpy at 298.15 K (kcal/mol): -1753.427690903
Atomization free energy at 298.15 K (kcal/mol): -1607.319750361