Molecule SMILES: CC1NC11CN2CC12C
Rotational constants A, B, C (GHz): 2.86446, 1.33737, 1.14279
Dipole moment mu (Debye): 2.3332
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1184.8707
Zero-point vibrational energy (Hartree): 0.182003
Internal energy at 0 K (Hartree): -383.206574
Internal energy at 298.15 K (Hartree): -383.197593
Enthalpy at 298.15 K (Hartree): -383.196649
Free energy at 298.15 K (Hartree): -383.239829
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -1950.405903548
Atomization energy at 298.15 K (kcal/mol): -1963.434245406
Atomization enthalpy at 298.15 K (kcal/mol): -1975.289145434
Atomization free energy at 298.15 K (kcal/mol): -1808.287665228