Molecule SMILES: O=CC12CC3C4C3N1C24
Rotational constants A, B, C (GHz): 4.24618, 1.48201, 1.3008
Dipole moment mu (Debye): 3.3684
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 957.2892
Zero-point vibrational energy (Hartree): 0.125413
Internal energy at 0 K (Hartree): -400.698829
Internal energy at 298.15 K (Hartree): -400.692255
Enthalpy at 298.15 K (Hartree): -400.69131
Free energy at 298.15 K (Hartree): -400.729844
Heat capacity at 298.15 K (cal/mol K): 26.324
Atomization energy at 0 K (kcal/mol): -1644.7475246661
Atomization energy at 298.15 K (kcal/mol): -1654.8435169671
Atomization enthalpy at 298.15 K (kcal/mol): -1663.732809461
Atomization free energy at 298.15 K (kcal/mol): -1534.703153863