Molecule SMILES: CC1=C(NC(=O)NC1)C
Rotational constants A, B, C (GHz): 2.73931, 1.37482, 0.93489
Dipole moment mu (Debye): 3.6612
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1249.5063
Zero-point vibrational energy (Hartree): 0.160069
Internal energy at 0 K (Hartree): -419.27806
Internal energy at 298.15 K (Hartree): -419.268655
Enthalpy at 298.15 K (Hartree): -419.267711
Free energy at 298.15 K (Hartree): -419.312459
Heat capacity at 298.15 K (cal/mol K): 34.296
Atomization energy at 0 K (kcal/mol): -1858.930779073
Atomization energy at 298.15 K (kcal/mol): -1869.9153241181
Atomization enthalpy at 298.15 K (kcal/mol): -1880.5842321361
Atomization free energy at 298.15 K (kcal/mol): -1730.645349149