Molecule SMILES: N=C1OC2C3CC1NC23
Rotational constants A, B, C (GHz): 3.09358, 1.83265, 1.62224
Dipole moment mu (Debye): 2.8406
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 880.4323
Zero-point vibrational energy (Hartree): 0.140856
Internal energy at 0 K (Hartree): -418.010367
Internal energy at 298.15 K (Hartree): -418.004143
Enthalpy at 298.15 K (Hartree): -418.003199
Free energy at 298.15 K (Hartree): -418.040782
Heat capacity at 298.15 K (cal/mol K): 26.171
Atomization energy at 0 K (kcal/mol): -1691.29363225
Atomization energy at 298.15 K (kcal/mol): -1702.497177936
Atomization enthalpy at 298.15 K (kcal/mol): -1711.980093944
Atomization free energy at 298.15 K (kcal/mol): -1573.879168242