Molecule SMILES: CCC12C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.29591, 1.57883, 1.38012
Dipole moment mu (Debye): 2.0372
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1017.6415
Zero-point vibrational energy (Hartree): 0.172302
Internal energy at 0 K (Hartree): -365.930905
Internal energy at 298.15 K (Hartree): -365.923538
Enthalpy at 298.15 K (Hartree): -365.922594
Free energy at 298.15 K (Hartree): -365.962657
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1926.3679162851
Atomization energy at 298.15 K (kcal/mol): -1939.5211324341
Atomization enthalpy at 298.15 K (kcal/mol): -1950.783036457
Atomization free energy at 298.15 K (kcal/mol): -1790.3001197431