Molecule SMILES: OC1C2NC2COC1=N
Rotational constants A, B, C (GHz): 2.48905, 1.83735, 1.25434
Dipole moment mu (Debye): 4.1209
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 999.0985
Zero-point vibrational energy (Hartree): 0.137995
Internal energy at 0 K (Hartree): -455.128507
Internal energy at 298.15 K (Hartree): -455.120944
Enthalpy at 298.15 K (Hartree): -455.119999
Free energy at 298.15 K (Hartree): -455.160515
Heat capacity at 298.15 K (cal/mol K): 29.567
Atomization energy at 0 K (kcal/mol): -1628.7516927471
Atomization energy at 298.15 K (kcal/mol): -1639.114376373
Atomization enthalpy at 298.15 K (kcal/mol): -1648.596664872
Atomization free energy at 298.15 K (kcal/mol): -1512.080826904