Molecule SMILES: O=C(C#N)C12CCC1N2
Rotational constants A, B, C (GHz): 3.24267, 1.32513, 1.03812
Dipole moment mu (Debye): 5.3895
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1114.7429
Zero-point vibrational energy (Hartree): 0.112653
Internal energy at 0 K (Hartree): -416.78502
Internal energy at 298.15 K (Hartree): -416.777057
Enthalpy at 298.15 K (Hartree): -416.776113
Free energy at 298.15 K (Hartree): -416.818155
Heat capacity at 298.15 K (cal/mol K): 28.918
Atomization energy at 0 K (kcal/mol): -1550.228981541
Atomization energy at 298.15 K (kcal/mol): -1558.564183588
Atomization enthalpy at 298.15 K (kcal/mol): -1566.861107586
Atomization free energy at 298.15 K (kcal/mol): -1447.892303785