Molecule SMILES: CCCNC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.09403, 0.72016, 0.64418
Dipole moment mu (Debye): 0.4621
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1759.0621
Zero-point vibrational energy (Hartree): 0.158928
Internal energy at 0 K (Hartree): -456.425426
Internal energy at 298.15 K (Hartree): -456.415148
Enthalpy at 298.15 K (Hartree): -456.414204
Free energy at 298.15 K (Hartree): -456.462345
Heat capacity at 298.15 K (cal/mol K): 36.046
Atomization energy at 0 K (kcal/mol): -1814.7284176041
Atomization energy at 298.15 K (kcal/mol): -1825.164519783
Atomization enthalpy at 298.15 K (kcal/mol): -1835.833427801
Atomization free energy at 298.15 K (kcal/mol): -1687.768286688