Molecule SMILES: N=C1OCC11CNC=N1
Rotational constants A, B, C (GHz): 3.29716, 1.36866, 1.26063
Dipole moment mu (Debye): 3.6795
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1028.7949
Zero-point vibrational energy (Hartree): 0.126742
Internal energy at 0 K (Hartree): -434.069213
Internal energy at 298.15 K (Hartree): -434.061783
Enthalpy at 298.15 K (Hartree): -434.060839
Free energy at 298.15 K (Hartree): -434.101455
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1579.61585552
Atomization energy at 298.15 K (kcal/mol): -1589.1734450991
Atomization enthalpy at 298.15 K (kcal/mol): -1598.063365102
Atomization free energy at 298.15 K (kcal/mol): -1469.725224422