Molecule SMILES: CC1CC1N1C=CN=N1
Rotational constants A, B, C (GHz): 3.61545, 1.24854, 1.07995
Dipole moment mu (Debye): 4.4205
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1152.0594
Zero-point vibrational energy (Hartree): 0.149066
Internal energy at 0 K (Hartree): -398.115182
Internal energy at 298.15 K (Hartree): -398.107165
Enthalpy at 298.15 K (Hartree): -398.10622
Free energy at 298.15 K (Hartree): -398.148476
Heat capacity at 298.15 K (cal/mol K): 29.852
Atomization energy at 0 K (kcal/mol): -1744.79504959
Atomization energy at 298.15 K (kcal/mol): -1755.7620243831
Atomization enthalpy at 298.15 K (kcal/mol): -1765.837308887
Atomization free energy at 298.15 K (kcal/mol): -1622.4496198601