Molecule SMILES: CN1C2C3C4C1C2C34C
Rotational constants A, B, C (GHz): 4.40932, 1.36324, 1.33625
Dipole moment mu (Debye): 1.0013
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1053.6125
Zero-point vibrational energy (Hartree): 0.171535
Internal energy at 0 K (Hartree): -365.930693
Internal energy at 298.15 K (Hartree): -365.923126
Enthalpy at 298.15 K (Hartree): -365.922182
Free energy at 298.15 K (Hartree): -365.962181
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1926.234884377
Atomization energy at 298.15 K (kcal/mol): -1939.2625987261
Atomization enthalpy at 298.15 K (kcal/mol): -1950.524502749
Atomization free energy at 298.15 K (kcal/mol): -1790.001425459