Molecule SMILES: CC1CC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.27535, 1.72392, 1.51257
Dipole moment mu (Debye): 2.0089
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 954.7885
Zero-point vibrational energy (Hartree): 0.17436
Internal energy at 0 K (Hartree): -365.968709
Internal energy at 298.15 K (Hartree): -365.961913
Enthalpy at 298.15 K (Hartree): -365.960969
Free energy at 298.15 K (Hartree): -365.999714
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1950.0902665211
Atomization energy at 298.15 K (kcal/mol): -1963.6017903091
Atomization enthalpy at 298.15 K (kcal/mol): -1974.863694332
Atomization free energy at 298.15 K (kcal/mol): -1813.5537207561