Molecule SMILES: O=C1CN2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.46755, 1.66591, 1.17344
Dipole moment mu (Debye): 4.2884
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1024.9426
Zero-point vibrational energy (Hartree): 0.112868
Internal energy at 0 K (Hartree): -416.782675
Internal energy at 298.15 K (Hartree): -416.775118
Enthalpy at 298.15 K (Hartree): -416.774174
Free energy at 298.15 K (Hartree): -416.815547
Heat capacity at 298.15 K (cal/mol K): 27.834
Atomization energy at 0 K (kcal/mol): -1548.757472936
Atomization energy at 298.15 K (kcal/mol): -1557.347443637
Atomization enthalpy at 298.15 K (kcal/mol): -1565.644367635
Atomization free energy at 298.15 K (kcal/mol): -1446.255760313