Molecule SMILES: CC1C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 5.18357, 2.02342, 1.97148
Dipole moment mu (Debye): 1.8137
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 752.764
Zero-point vibrational energy (Hartree): 0.144132
Internal energy at 0 K (Hartree): -326.637426
Internal energy at 298.15 K (Hartree): -326.631509
Enthalpy at 298.15 K (Hartree): -326.630565
Free energy at 298.15 K (Hartree): -326.667033
Heat capacity at 298.15 K (cal/mol K): 24.611
Atomization energy at 0 K (kcal/mol): -1646.3978733361
Atomization energy at 298.15 K (kcal/mol): -1657.7946917941
Atomization enthalpy at 298.15 K (kcal/mol): -1667.278235311
Atomization free energy at 298.15 K (kcal/mol): -1531.4821501661