Molecule SMILES: C1C=CN(C1=O)C(=O)N
Rotational constants A, B, C (GHz): 2.85388, 1.54773, 1.03465
Dipole moment mu (Debye): 5.6459
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1090.7333
Zero-point vibrational energy (Hartree): 0.11326
Internal energy at 0 K (Hartree): -454.02035
Internal energy at 298.15 K (Hartree): -454.012381
Enthalpy at 298.15 K (Hartree): -454.011437
Free energy at 298.15 K (Hartree): -454.053305
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1561.224821748
Atomization energy at 298.15 K (kcal/mol): -1569.5556312321
Atomization enthalpy at 298.15 K (kcal/mol): -1577.85255523
Atomization free energy at 298.15 K (kcal/mol): -1458.5191687