Molecule SMILES: CC1NC(=O)C1NC=O
Rotational constants A, B, C (GHz): 2.61862, 1.28909, 0.96717
Dipole moment mu (Debye): 2.4647
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1201.9478
Zero-point vibrational energy (Hartree): 0.135647
Internal energy at 0 K (Hartree): -455.193646
Internal energy at 298.15 K (Hartree): -455.184539
Enthalpy at 298.15 K (Hartree): -455.183595
Free energy at 298.15 K (Hartree): -455.22822
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1669.627001498
Atomization energy at 298.15 K (kcal/mol): -1679.020811228
Atomization enthalpy at 298.15 K (kcal/mol): -1688.503727236
Atomization free energy at 298.15 K (kcal/mol): -1554.566323749