Molecule SMILES: CCN1CC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.77341, 1.26949, 0.92493
Dipole moment mu (Debye): 2.57
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1243.8271
Zero-point vibrational energy (Hartree): 0.136943
Internal energy at 0 K (Hartree): -455.239511
Internal energy at 298.15 K (Hartree): -455.230835
Enthalpy at 298.15 K (Hartree): -455.229891
Free energy at 298.15 K (Hartree): -455.273821
Heat capacity at 298.15 K (cal/mol K): 31.078
Atomization energy at 0 K (kcal/mol): -1698.407701783
Atomization energy at 298.15 K (kcal/mol): -1708.071967892
Atomization enthalpy at 298.15 K (kcal/mol): -1717.5548839
Atomization free energy at 298.15 K (kcal/mol): -1583.181361658