Molecule SMILES: O=CC12CNC1=NCC2
Rotational constants A, B, C (GHz): 2.63378, 1.67763, 1.29422
Dipole moment mu (Debye): 2.7754
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1003.9814
Zero-point vibrational energy (Hartree): 0.13752
Internal energy at 0 K (Hartree): -417.993311
Internal energy at 298.15 K (Hartree): -417.985763
Enthalpy at 298.15 K (Hartree): -417.984818
Free energy at 298.15 K (Hartree): -418.025377
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1680.590838746
Atomization energy at 298.15 K (kcal/mol): -1690.963562516
Atomization enthalpy at 298.15 K (kcal/mol): -1700.445851015
Atomization free energy at 298.15 K (kcal/mol): -1564.212392097