Molecule SMILES: O=C1C=C2CCC3C2N13
Rotational constants A, B, C (GHz): 3.36418, 1.71284, 1.48706
Dipole moment mu (Debye): 5.027
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 902.8154
Zero-point vibrational energy (Hartree): 0.126659
Internal energy at 0 K (Hartree): -400.715357
Internal energy at 298.15 K (Hartree): -400.708997
Enthalpy at 298.15 K (Hartree): -400.708052
Free energy at 298.15 K (Hartree): -400.745953
Heat capacity at 298.15 K (cal/mol K): 26.139
Atomization energy at 0 K (kcal/mol): -1655.118993418
Atomization energy at 298.15 K (kcal/mol): -1665.3492726451
Atomization enthalpy at 298.15 K (kcal/mol): -1674.238565139
Atomization free energy at 298.15 K (kcal/mol): -1544.8116963441