Molecule SMILES: NC(=O)C12CC(N1)C=C2
Rotational constants A, B, C (GHz): 3.39692, 1.36097, 1.29944
Dipole moment mu (Debye): 2.4696
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1026.8763
Zero-point vibrational energy (Hartree): 0.137735
Internal energy at 0 K (Hartree): -417.983774
Internal energy at 298.15 K (Hartree): -417.976126
Enthalpy at 298.15 K (Hartree): -417.975182
Free energy at 298.15 K (Hartree): -418.016239
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1674.606285413
Atomization energy at 298.15 K (kcal/mol): -1684.916258283
Atomization enthalpy at 298.15 K (kcal/mol): -1694.399174291
Atomization free energy at 298.15 K (kcal/mol): -1558.478214855