Molecule SMILES: C1OC11CC2NC2C1
Rotational constants A, B, C (GHz): 4.48625, 1.74869, 1.60557
Dipole moment mu (Debye): 2.3683
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 843.5419
Zero-point vibrational energy (Hartree): 0.144086
Internal energy at 0 K (Hartree): -363.827821
Internal energy at 298.15 K (Hartree): -363.821296
Enthalpy at 298.15 K (Hartree): -363.820352
Free energy at 298.15 K (Hartree): -363.858422
Heat capacity at 298.15 K (cal/mol K): 26.172
Atomization energy at 0 K (kcal/mol): -1629.196596628
Atomization energy at 298.15 K (kcal/mol): -1640.211262105
Atomization enthalpy at 298.15 K (kcal/mol): -1649.694805622
Atomization free energy at 298.15 K (kcal/mol): -1514.648593732