Molecule SMILES: O=C1CC2C3C4C(C14)N23
Rotational constants A, B, C (GHz): 3.40108, 1.81509, 1.42261
Dipole moment mu (Debye): 2.3659
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 895.6193
Zero-point vibrational energy (Hartree): 0.126375
Internal energy at 0 K (Hartree): -400.699001
Internal energy at 298.15 K (Hartree): -400.692713
Enthalpy at 298.15 K (Hartree): -400.691769
Free energy at 298.15 K (Hartree): -400.729688
Heat capacity at 298.15 K (cal/mol K): 25.905
Atomization energy at 0 K (kcal/mol): -1644.8554562141
Atomization energy at 298.15 K (kcal/mol): -1655.1309160891
Atomization enthalpy at 298.15 K (kcal/mol): -1664.020836092
Atomization free energy at 298.15 K (kcal/mol): -1534.6052624591