Molecule SMILES: COCCCNC(=O)N
Rotational constants A, B, C (GHz): 6.49076, 0.47361, 0.45628
Dipole moment mu (Debye): 2.7849
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 2378.407
Zero-point vibrational energy (Hartree): 0.181436
Internal energy at 0 K (Hartree): -457.573525
Internal energy at 298.15 K (Hartree): -457.562427
Enthalpy at 298.15 K (Hartree): -457.561483
Free energy at 298.15 K (Hartree): -457.611873
Heat capacity at 298.15 K (cal/mol K): 38.062
Atomization energy at 0 K (kcal/mol): -1907.3192530811
Atomization energy at 298.15 K (kcal/mol): -1919.017903368
Atomization enthalpy at 298.15 K (kcal/mol): -1930.872803396
Atomization free energy at 298.15 K (kcal/mol): -1767.884870754