Molecule SMILES: NC1C2NCC2OC1=N
Rotational constants A, B, C (GHz): 2.59967, 1.75323, 1.25325
Dipole moment mu (Debye): 3.5393
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1020.3542
Zero-point vibrational energy (Hartree): 0.151182
Internal energy at 0 K (Hartree): -435.253454
Internal energy at 298.15 K (Hartree): -435.245803
Enthalpy at 298.15 K (Hartree): -435.244859
Free energy at 298.15 K (Hartree): -435.285628
Heat capacity at 298.15 K (cal/mol K): 29.92
Atomization energy at 0 K (kcal/mol): -1694.886121275
Atomization energy at 298.15 K (kcal/mol): -1706.0821368531
Atomization enthalpy at 298.15 K (kcal/mol): -1716.158048866
Atomization free energy at 298.15 K (kcal/mol): -1571.581857793