Molecule SMILES: NC(=O)C12NC1CC=C2
Rotational constants A, B, C (GHz): 3.27828, 1.41971, 1.13501
Dipole moment mu (Debye): 3.7224
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1076.0774
Zero-point vibrational energy (Hartree): 0.137824
Internal energy at 0 K (Hartree): -418.028281
Internal energy at 298.15 K (Hartree): -418.020464
Enthalpy at 298.15 K (Hartree): -418.01952
Free energy at 298.15 K (Hartree): -418.060538
Heat capacity at 298.15 K (cal/mol K): 30.568
Atomization energy at 0 K (kcal/mol): -1702.534828476
Atomization energy at 298.15 K (kcal/mol): -1712.738752325
Atomization enthalpy at 298.15 K (kcal/mol): -1722.221668333
Atomization free energy at 298.15 K (kcal/mol): -1586.276236046