Molecule SMILES: C1C2C3C4C1CCC2N34
Rotational constants A, B, C (GHz): 2.70871, 2.16167, 1.96266
Dipole moment mu (Debye): 1.7196
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 850.5966
Zero-point vibrational energy (Hartree): 0.176662
Internal energy at 0 K (Hartree): -365.99589
Internal energy at 298.15 K (Hartree): -365.98991
Enthalpy at 298.15 K (Hartree): -365.988966
Free energy at 298.15 K (Hartree): -366.025755
Heat capacity at 298.15 K (cal/mol K): 26.643
Atomization energy at 0 K (kcal/mol): -1967.14658865
Atomization energy at 298.15 K (kcal/mol): -1981.1701597821
Atomization enthalpy at 298.15 K (kcal/mol): -1992.432063805
Atomization free energy at 298.15 K (kcal/mol): -1829.8946826251