Molecule SMILES: CC12NC3C1OC(=N)C23
Rotational constants A, B, C (GHz): 3.08068, 1.5862, 1.41998
Dipole moment mu (Debye): 1.6354
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 970.5511
Zero-point vibrational energy (Hartree): 0.137725
Internal energy at 0 K (Hartree): -417.960182
Internal energy at 298.15 K (Hartree): -417.953105
Enthalpy at 298.15 K (Hartree): -417.952161
Free energy at 298.15 K (Hartree): -417.99148
Heat capacity at 298.15 K (cal/mol K): 28.398
Atomization energy at 0 K (kcal/mol): -1659.802093085
Atomization energy at 298.15 K (kcal/mol): -1670.470373594
Atomization enthalpy at 298.15 K (kcal/mol): -1679.953289602
Atomization free energy at 298.15 K (kcal/mol): -1542.941719524