Molecule SMILES: CCCNC(=O)NC
Rotational constants A, B, C (GHz): 7.07655, 0.77473, 0.73064
Dipole moment mu (Debye): 3.6007
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1613.0769
Zero-point vibrational energy (Hartree): 0.176166
Internal energy at 0 K (Hartree): -382.36705
Internal energy at 298.15 K (Hartree): -382.356659
Enthalpy at 298.15 K (Hartree): -382.355715
Free energy at 298.15 K (Hartree): -382.403903
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -1818.278236017
Atomization energy at 298.15 K (kcal/mol): -1829.531982423
Atomization enthalpy at 298.15 K (kcal/mol): -1840.794513955
Atomization free energy at 298.15 K (kcal/mol): -1687.288869812