Molecule SMILES: C1CC1N=CNC(=O)N
Rotational constants A, B, C (GHz): 5.2188, 0.67482, 0.62293
Dipole moment mu (Debye): 2.8081
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1772.1667
Zero-point vibrational energy (Hartree): 0.147735
Internal energy at 0 K (Hartree): -435.295244
Internal energy at 298.15 K (Hartree): -435.28589
Enthalpy at 298.15 K (Hartree): -435.284945
Free energy at 298.15 K (Hartree): -435.330346
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1721.109722385
Atomization energy at 298.15 K (kcal/mol): -1731.237090136
Atomization enthalpy at 298.15 K (kcal/mol): -1741.31237464
Atomization free energy at 298.15 K (kcal/mol): -1599.642805255