Molecule SMILES: O=CC1C2NC(=O)NC12
Rotational constants A, B, C (GHz): 2.9846, 1.28592, 1.14064
Dipole moment mu (Debye): 3.6016
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1076.0565
Zero-point vibrational energy (Hartree): 0.11378
Internal energy at 0 K (Hartree): -453.979225
Internal energy at 298.15 K (Hartree): -453.971577
Enthalpy at 298.15 K (Hartree): -453.970633
Free energy at 298.15 K (Hartree): -454.011776
Heat capacity at 298.15 K (cal/mol K): 28.585
Atomization energy at 0 K (kcal/mol): -1535.418514123
Atomization energy at 298.15 K (kcal/mol): -1543.950753996
Atomization enthalpy at 298.15 K (kcal/mol): -1552.247677994
Atomization free energy at 298.15 K (kcal/mol): -1432.459347439