Molecule SMILES: O=CN1CC2CC12C#N
Rotational constants A, B, C (GHz): 2.69726, 1.37106, 1.05361
Dipole moment mu (Debye): 4.1391
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1115.1342
Zero-point vibrational energy (Hartree): 0.112892
Internal energy at 0 K (Hartree): -416.801425
Internal energy at 298.15 K (Hartree): -416.793584
Enthalpy at 298.15 K (Hartree): -416.79264
Free energy at 298.15 K (Hartree): -416.83428
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1560.523266686
Atomization energy at 298.15 K (kcal/mol): -1568.935024831
Atomization enthalpy at 298.15 K (kcal/mol): -1577.231948829
Atomization free energy at 298.15 K (kcal/mol): -1458.01088641