Molecule SMILES: CN1C2C3C4C2C1C34C
Rotational constants A, B, C (GHz): 2.65212, 1.96855, 1.5062
Dipole moment mu (Debye): 0.9779
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 964.7512
Zero-point vibrational energy (Hartree): 0.171578
Internal energy at 0 K (Hartree): -365.929028
Internal energy at 298.15 K (Hartree): -365.9215
Enthalpy at 298.15 K (Hartree): -365.920556
Free energy at 298.15 K (Hartree): -365.960468
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1925.190081892
Atomization energy at 298.15 K (kcal/mol): -1938.242269092
Atomization enthalpy at 298.15 K (kcal/mol): -1949.504173115
Atomization free energy at 298.15 K (kcal/mol): -1788.926502542