Molecule SMILES: CCC(=O)CNC(=O)N
Rotational constants A, B, C (GHz): 4.75071, 0.68194, 0.61862
Dipole moment mu (Debye): 1.9436
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1801.3176
Zero-point vibrational energy (Hartree): 0.157658
Internal energy at 0 K (Hartree): -456.412397
Internal energy at 298.15 K (Hartree): -456.401954
Enthalpy at 298.15 K (Hartree): -456.40101
Free energy at 298.15 K (Hartree): -456.449662
Heat capacity at 298.15 K (cal/mol K): 36.469
Atomization energy at 0 K (kcal/mol): -1806.5526028431
Atomization energy at 298.15 K (kcal/mol): -1816.885166037
Atomization enthalpy at 298.15 K (kcal/mol): -1827.554074055
Atomization free energy at 298.15 K (kcal/mol): -1679.8095900411