Molecule SMILES: OC1C2C3CC3N2C1=N
Rotational constants A, B, C (GHz): 2.5284, 1.85867, 1.49746
Dipole moment mu (Debye): 2.9758
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 932.011
Zero-point vibrational energy (Hartree): 0.137255
Internal energy at 0 K (Hartree): -417.929601
Internal energy at 298.15 K (Hartree): -417.922272
Enthalpy at 298.15 K (Hartree): -417.921327
Free energy at 298.15 K (Hartree): -417.961165
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1640.6122403561
Atomization energy at 298.15 K (kcal/mol): -1651.1223885971
Atomization enthalpy at 298.15 K (kcal/mol): -1660.604677096
Atomization free energy at 298.15 K (kcal/mol): -1523.918784189