Molecule SMILES: O=C1OC2C3CC3NC12
Rotational constants A, B, C (GHz): 3.15888, 1.6219, 1.45064
Dipole moment mu (Debye): 5.0393
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 927.7429
Zero-point vibrational energy (Hartree): 0.127099
Internal energy at 0 K (Hartree): -437.887773
Internal energy at 298.15 K (Hartree): -437.881178
Enthalpy at 298.15 K (Hartree): -437.880234
Free energy at 298.15 K (Hartree): -437.918841
Heat capacity at 298.15 K (cal/mol K): 26.564
Atomization energy at 0 K (kcal/mol): -1626.6357323991
Atomization energy at 298.15 K (kcal/mol): -1636.717919502
Atomization enthalpy at 298.15 K (kcal/mol): -1645.607839505
Atomization free energy at 298.15 K (kcal/mol): -1516.368595901