Molecule SMILES: C1C2C3C(N12)C31CCC1
Rotational constants A, B, C (GHz): 4.74498, 1.18928, 1.1311
Dipole moment mu (Debye): 1.4044
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1151.3971
Zero-point vibrational energy (Hartree): 0.172498
Internal energy at 0 K (Hartree): -365.931001
Internal energy at 298.15 K (Hartree): -365.923606
Enthalpy at 298.15 K (Hartree): -365.922662
Free energy at 298.15 K (Hartree): -365.962842
Heat capacity at 298.15 K (cal/mol K): 29.965
Atomization energy at 0 K (kcal/mol): -1926.428157149
Atomization energy at 298.15 K (kcal/mol): -1939.5638030461
Atomization enthalpy at 298.15 K (kcal/mol): -1950.825707069
Atomization free energy at 298.15 K (kcal/mol): -1790.4162089081