Molecule SMILES: C1CC23CCC4C2C1N34
Rotational constants A, B, C (GHz): 3.63142, 1.84844, 1.47718
Dipole moment mu (Debye): 1.5128
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0995
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 935.8016
Zero-point vibrational energy (Hartree): 0.175324
Internal energy at 0 K (Hartree): -365.974426
Internal energy at 298.15 K (Hartree): -365.968109
Enthalpy at 298.15 K (Hartree): -365.967164
Free energy at 298.15 K (Hartree): -366.004661
Heat capacity at 298.15 K (cal/mol K): 27.447
Atomization energy at 0 K (kcal/mol): -1953.6777354741
Atomization energy at 298.15 K (kcal/mol): -1967.4898360731
Atomization enthalpy at 298.15 K (kcal/mol): -1978.751112587
Atomization free energy at 298.15 K (kcal/mol): -1816.6580077791