Molecule SMILES: C1CC11OC2C3NC3C12
Rotational constants A, B, C (GHz): 3.61626, 1.53271, 1.3942
Dipole moment mu (Debye): 2.8776
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 979.2415
Zero-point vibrational energy (Hartree): 0.148194
Internal energy at 0 K (Hartree): -401.844029
Internal energy at 298.15 K (Hartree): -401.837053
Enthalpy at 298.15 K (Hartree): -401.836108
Free energy at 298.15 K (Hartree): -401.875159
Heat capacity at 298.15 K (cal/mol K): 28.876
Atomization energy at 0 K (kcal/mol): -1735.519211552
Atomization energy at 298.15 K (kcal/mol): -1747.1400507231
Atomization enthalpy at 298.15 K (kcal/mol): -1757.215335227
Atomization free energy at 298.15 K (kcal/mol): -1612.176042512