Molecule SMILES: O=CC1NC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.32627, 0.92384, 0.86804
Dipole moment mu (Debye): 1.4096
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1275.2974
Zero-point vibrational energy (Hartree): 0.112156
Internal energy at 0 K (Hartree): -416.772365
Internal energy at 298.15 K (Hartree): -416.7643
Enthalpy at 298.15 K (Hartree): -416.763355
Free energy at 298.15 K (Hartree): -416.80574
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1542.287855146
Atomization energy at 298.15 K (kcal/mol): -1550.5590512751
Atomization enthalpy at 298.15 K (kcal/mol): -1558.855347764
Atomization free energy at 298.15 K (kcal/mol): -1440.1017795501