Molecule SMILES: O=C1C2CCC2C2CN12
Rotational constants A, B, C (GHz): 2.48495, 1.99331, 1.37019
Dipole moment mu (Debye): 3.998
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 963.9697
Zero-point vibrational energy (Hartree): 0.14993
Internal energy at 0 K (Hartree): -401.940337
Internal energy at 298.15 K (Hartree): -401.933218
Enthalpy at 298.15 K (Hartree): -401.932274
Free energy at 298.15 K (Hartree): -401.972671
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1795.9533483241
Atomization energy at 298.15 K (kcal/mol): -1807.484453708
Atomization enthalpy at 298.15 K (kcal/mol): -1817.560365721
Atomization free energy at 298.15 K (kcal/mol): -1673.3657001201