Molecule SMILES: CCCNC(=O)OC=N
Rotational constants A, B, C (GHz): 6.00592, 0.59702, 0.57415
Dipole moment mu (Debye): 2.4198
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1963.9042
Zero-point vibrational energy (Hartree): 0.158175
Internal energy at 0 K (Hartree): -456.395782
Internal energy at 298.15 K (Hartree): -456.385438
Enthalpy at 298.15 K (Hartree): -456.384494
Free energy at 298.15 K (Hartree): -456.433132
Heat capacity at 298.15 K (cal/mol K): 35.24
Atomization energy at 0 K (kcal/mol): -1796.126540808
Atomization energy at 298.15 K (kcal/mol): -1806.5212273931
Atomization enthalpy at 298.15 K (kcal/mol): -1817.190135411
Atomization free energy at 298.15 K (kcal/mol): -1669.436866271