Molecule SMILES: O=CN1C2CN3CC3C12
Rotational constants A, B, C (GHz): 4.18152, 1.19563, 1.09629
Dipole moment mu (Debye): 2.3732
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1111.8431
Zero-point vibrational energy (Hartree): 0.137544
Internal energy at 0 K (Hartree): -417.973443
Internal energy at 298.15 K (Hartree): -417.966249
Enthalpy at 298.15 K (Hartree): -417.965305
Free energy at 298.15 K (Hartree): -418.005269
Heat capacity at 298.15 K (cal/mol K): 27.867
Atomization energy at 0 K (kcal/mol): -1668.123489934
Atomization energy at 298.15 K (kcal/mol): -1678.7183518901
Atomization enthalpy at 298.15 K (kcal/mol): -1688.201267898
Atomization free energy at 298.15 K (kcal/mol): -1551.594441125