Molecule SMILES: O=C1C2CC3C4C3N2C14
Rotational constants A, B, C (GHz): 3.38271, 1.87478, 1.6393
Dipole moment mu (Debye): 3.1942
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 845.2424
Zero-point vibrational energy (Hartree): 0.12708
Internal energy at 0 K (Hartree): -400.704973
Internal energy at 298.15 K (Hartree): -400.699025
Enthalpy at 298.15 K (Hartree): -400.698081
Free energy at 298.15 K (Hartree): -400.735156
Heat capacity at 298.15 K (cal/mol K): 24.871
Atomization energy at 0 K (kcal/mol): -1648.6029399621
Atomization energy at 298.15 K (kcal/mol): -1659.091752897
Atomization enthalpy at 298.15 K (kcal/mol): -1667.9816729
Atomization free energy at 298.15 K (kcal/mol): -1538.036481671