Molecule SMILES: C1CC2C3C4C1C2CN34
Rotational constants A, B, C (GHz): 3.29514, 1.86919, 1.83217
Dipole moment mu (Debye): 1.7584
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 871.9667
Zero-point vibrational energy (Hartree): 0.177128
Internal energy at 0 K (Hartree): -366.023912
Internal energy at 298.15 K (Hartree): -366.018027
Enthalpy at 298.15 K (Hartree): -366.017083
Free energy at 298.15 K (Hartree): -366.053762
Heat capacity at 298.15 K (cal/mol K): 26.176
Atomization energy at 0 K (kcal/mol): -1984.7306458481
Atomization energy at 298.15 K (kcal/mol): -1998.8138303351
Atomization enthalpy at 298.15 K (kcal/mol): -2010.075734358
Atomization free energy at 298.15 K (kcal/mol): -1847.4693271881