Molecule SMILES: CC1NCC(=O)C=C1N
Rotational constants A, B, C (GHz): 2.79018, 1.3507, 0.94719
Dipole moment mu (Debye): 5.7622
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1230.1318
Zero-point vibrational energy (Hartree): 0.160825
Internal energy at 0 K (Hartree): -419.239941
Internal energy at 298.15 K (Hartree): -419.231271
Enthalpy at 298.15 K (Hartree): -419.230327
Free energy at 298.15 K (Hartree): -419.27302
Heat capacity at 298.15 K (cal/mol K): 33.765
Atomization energy at 0 K (kcal/mol): -1835.010763502
Atomization energy at 298.15 K (kcal/mol): -1846.456527662
Atomization enthalpy at 298.15 K (kcal/mol): -1857.12543568
Atomization free energy at 298.15 K (kcal/mol): -1705.897021698