Molecule SMILES: O=C1CC2C(C3CC3)N12
Rotational constants A, B, C (GHz): 3.21336, 1.21391, 1.06454
Dipole moment mu (Debye): 3.9285
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1180.4847
Zero-point vibrational energy (Hartree): 0.147788
Internal energy at 0 K (Hartree): -401.912561
Internal energy at 298.15 K (Hartree): -401.904672
Enthalpy at 298.15 K (Hartree): -401.903728
Free energy at 298.15 K (Hartree): -401.945663
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1778.52365834
Atomization energy at 298.15 K (kcal/mol): -1789.571581794
Atomization enthalpy at 298.15 K (kcal/mol): -1799.647493807
Atomization free energy at 298.15 K (kcal/mol): -1656.4179370481