Molecule SMILES: CCCC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 4.82658, 0.67326, 0.60218
Dipole moment mu (Debye): 5.8391
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1846.5651
Zero-point vibrational energy (Hartree): 0.157813
Internal energy at 0 K (Hartree): -456.419962
Internal energy at 298.15 K (Hartree): -456.409496
Enthalpy at 298.15 K (Hartree): -456.408552
Free energy at 298.15 K (Hartree): -456.457124
Heat capacity at 298.15 K (cal/mol K): 36.47
Atomization energy at 0 K (kcal/mol): -1811.2997084281
Atomization energy at 298.15 K (kcal/mol): -1821.617838915
Atomization enthalpy at 298.15 K (kcal/mol): -1832.286746933
Atomization free energy at 298.15 K (kcal/mol): -1684.4920621991