Molecule SMILES: O=C1C2C3C2C2(CC2)N13
Rotational constants A, B, C (GHz): 3.1365, 1.75819, 1.39077
Dipole moment mu (Debye): 4.0632
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 934.0729
Zero-point vibrational energy (Hartree): 0.124435
Internal energy at 0 K (Hartree): -400.678365
Internal energy at 298.15 K (Hartree): -400.671534
Enthalpy at 298.15 K (Hartree): -400.67059
Free energy at 298.15 K (Hartree): -400.709497
Heat capacity at 298.15 K (cal/mol K): 27.534
Atomization energy at 0 K (kcal/mol): -1631.9061804901
Atomization energy at 298.15 K (kcal/mol): -1641.8409029781
Atomization enthalpy at 298.15 K (kcal/mol): -1650.730822981
Atomization free energy at 298.15 K (kcal/mol): -1521.93522824