Molecule SMILES: CCC(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 1.98002, 1.32777, 1.15584
Dipole moment mu (Debye): 3.4673
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1201.2103
Zero-point vibrational energy (Hartree): 0.158588
Internal energy at 0 K (Hartree): -456.424323
Internal energy at 298.15 K (Hartree): -456.413969
Enthalpy at 298.15 K (Hartree): -456.413024
Free energy at 298.15 K (Hartree): -456.46027
Heat capacity at 298.15 K (cal/mol K): 37.032
Atomization energy at 0 K (kcal/mol): -1814.0362751771
Atomization energy at 298.15 K (kcal/mol): -1824.424686672
Atomization enthalpy at 298.15 K (kcal/mol): -1835.0929671811
Atomization free energy at 298.15 K (kcal/mol): -1686.4662055131