Molecule SMILES: CC12C3CN4C(C13)C24C
Rotational constants A, B, C (GHz): 2.26605, 2.19395, 1.51329
Dipole moment mu (Debye): 1.6081
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 973.084
Zero-point vibrational energy (Hartree): 0.171599
Internal energy at 0 K (Hartree): -365.970393
Internal energy at 298.15 K (Hartree): -365.962605
Enthalpy at 298.15 K (Hartree): -365.96166
Free energy at 298.15 K (Hartree): -366.002058
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1951.146991677
Atomization energy at 298.15 K (kcal/mol): -1964.036026537
Atomization enthalpy at 298.15 K (kcal/mol): -1975.297303051
Atomization free energy at 298.15 K (kcal/mol): -1815.024601852