Molecule SMILES: CCC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 5.48931, 1.06388, 0.90973
Dipole moment mu (Debye): 5.9312
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1247.9497
Zero-point vibrational energy (Hartree): 0.129476
Internal energy at 0 K (Hartree): -417.131539
Internal energy at 298.15 K (Hartree): -417.122428
Enthalpy at 298.15 K (Hartree): -417.121483
Free energy at 298.15 K (Hartree): -417.166331
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1534.502350983
Atomization energy at 298.15 K (kcal/mol): -1543.004470424
Atomization enthalpy at 298.15 K (kcal/mol): -1551.894390427
Atomization free energy at 298.15 K (kcal/mol): -1428.7055886011