Molecule SMILES: O=CC12CN=C3CC1N23
Rotational constants A, B, C (GHz): 3.87348, 1.52518, 1.22831
Dipole moment mu (Debye): 2.9987
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 968.9026
Zero-point vibrational energy (Hartree): 0.112412
Internal energy at 0 K (Hartree): -416.707293
Internal energy at 298.15 K (Hartree): -416.700362
Enthalpy at 298.15 K (Hartree): -416.699418
Free energy at 298.15 K (Hartree): -416.73867
Heat capacity at 298.15 K (cal/mol K): 26.778
Atomization energy at 0 K (kcal/mol): -1501.454589498
Atomization energy at 298.15 K (kcal/mol): -1510.4373808331
Atomization enthalpy at 298.15 K (kcal/mol): -1518.734304831
Atomization free energy at 298.15 K (kcal/mol): -1398.01475092