Molecule SMILES: O=C1C2C3C4C(CC14)N23
Rotational constants A, B, C (GHz): 3.03116, 2.10246, 1.64213
Dipole moment mu (Debye): 3.138
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 833.639
Zero-point vibrational energy (Hartree): 0.127094
Internal energy at 0 K (Hartree): -400.706863
Internal energy at 298.15 K (Hartree): -400.700944
Enthalpy at 298.15 K (Hartree): -400.7
Free energy at 298.15 K (Hartree): -400.736959
Heat capacity at 298.15 K (cal/mol K): 24.938
Atomization energy at 0 K (kcal/mol): -1649.7889319721
Atomization energy at 298.15 K (kcal/mol): -1660.2959426681
Atomization enthalpy at 298.15 K (kcal/mol): -1669.185862671
Atomization free energy at 298.15 K (kcal/mol): -1539.167880398