Molecule SMILES: CC12C3NC3C1OC2=N
Rotational constants A, B, C (GHz): 2.48548, 1.8527, 1.521
Dipole moment mu (Debye): 3.9758
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 944.0759
Zero-point vibrational energy (Hartree): 0.136403
Internal energy at 0 K (Hartree): -417.944234
Internal energy at 298.15 K (Hartree): -417.936756
Enthalpy at 298.15 K (Hartree): -417.935812
Free energy at 298.15 K (Hartree): -417.975842
Heat capacity at 298.15 K (cal/mol K): 29.575
Atomization energy at 0 K (kcal/mol): -1649.794579553
Atomization energy at 298.15 K (kcal/mol): -1660.2112289531
Atomization enthalpy at 298.15 K (kcal/mol): -1669.694144961
Atomization free energy at 298.15 K (kcal/mol): -1533.128733782