Molecule SMILES: CC1C2C3CC4C1C2N34
Rotational constants A, B, C (GHz): 2.93378, 1.87853, 1.69446
Dipole moment mu (Debye): 1.8448
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 916.8473
Zero-point vibrational energy (Hartree): 0.1741
Internal energy at 0 K (Hartree): -365.928212
Internal energy at 298.15 K (Hartree): -365.921483
Enthalpy at 298.15 K (Hartree): -365.920539
Free energy at 298.15 K (Hartree): -365.959111
Heat capacity at 298.15 K (cal/mol K): 28.268
Atomization energy at 0 K (kcal/mol): -1924.678034548
Atomization energy at 298.15 K (kcal/mol): -1938.2316014391
Atomization enthalpy at 298.15 K (kcal/mol): -1949.493505462
Atomization free energy at 298.15 K (kcal/mol): -1788.0749728291