Molecule SMILES: O=C1C=CN2CC3C2C13
Rotational constants A, B, C (GHz): 3.09087, 1.85053, 1.40239
Dipole moment mu (Debye): 2.8173
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 912.2494
Zero-point vibrational energy (Hartree): 0.126722
Internal energy at 0 K (Hartree): -400.722232
Internal energy at 298.15 K (Hartree): -400.715755
Enthalpy at 298.15 K (Hartree): -400.714811
Free energy at 298.15 K (Hartree): -400.752999
Heat capacity at 298.15 K (cal/mol K): 26.289
Atomization energy at 0 K (kcal/mol): -1659.433117793
Atomization energy at 298.15 K (kcal/mol): -1669.5899784671
Atomization enthalpy at 298.15 K (kcal/mol): -1678.47989847
Atomization free energy at 298.15 K (kcal/mol): -1549.233124758