Molecule SMILES: OC12C3CC1(C3)NC2=N
Rotational constants A, B, C (GHz): 2.9751, 1.73659, 1.46001
Dipole moment mu (Debye): 2.7661
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 936.6731
Zero-point vibrational energy (Hartree): 0.136263
Internal energy at 0 K (Hartree): -417.873651
Internal energy at 298.15 K (Hartree): -417.866272
Enthalpy at 298.15 K (Hartree): -417.865328
Free energy at 298.15 K (Hartree): -417.905033
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1605.5031118061
Atomization energy at 298.15 K (kcal/mol): -1615.981884597
Atomization enthalpy at 298.15 K (kcal/mol): -1625.464800605
Atomization free energy at 298.15 K (kcal/mol): -1488.6954490011