Molecule SMILES: OC1CC23COC12CN3
Rotational constants A, B, C (GHz): 2.71821, 1.73564, 1.56525
Dipole moment mu (Debye): 2.0601
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 933.8533
Zero-point vibrational energy (Hartree): 0.148135
Internal energy at 0 K (Hartree): -438.981296
Internal energy at 298.15 K (Hartree): -438.973808
Enthalpy at 298.15 K (Hartree): -438.972864
Free energy at 298.15 K (Hartree): -439.012943
Heat capacity at 298.15 K (cal/mol K): 30.238
Atomization energy at 0 K (kcal/mol): -1684.9796366921
Atomization energy at 298.15 K (kcal/mol): -1696.2785637461
Atomization enthalpy at 298.15 K (kcal/mol): -1706.354475759
Atomization free energy at 298.15 K (kcal/mol): -1561.704866133