Molecule SMILES: CC1C2C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.02726, 1.94696, 1.71225
Dipole moment mu (Debye): 1.8487
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 897.6983
Zero-point vibrational energy (Hartree): 0.17508
Internal energy at 0 K (Hartree): -365.987336
Internal energy at 298.15 K (Hartree): -365.980956
Enthalpy at 298.15 K (Hartree): -365.980012
Free energy at 298.15 K (Hartree): -366.017614
Heat capacity at 298.15 K (cal/mol K): 27.795
Atomization energy at 0 K (kcal/mol): -1961.7788766641
Atomization energy at 298.15 K (kcal/mol): -1975.5514441961
Atomization enthalpy at 298.15 K (kcal/mol): -1986.813348219
Atomization free energy at 298.15 K (kcal/mol): -1824.7861318561