Molecule SMILES: CNC(=O)NCCCO
Rotational constants A, B, C (GHz): 6.40764, 0.50149, 0.48272
Dipole moment mu (Debye): 2.602
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 2273.089
Zero-point vibrational energy (Hartree): 0.181125
Internal energy at 0 K (Hartree): -457.574961
Internal energy at 298.15 K (Hartree): -457.563432
Enthalpy at 298.15 K (Hartree): -457.562488
Free energy at 298.15 K (Hartree): -457.613937
Heat capacity at 298.15 K (cal/mol K): 38.749
Atomization energy at 0 K (kcal/mol): -1908.220356005
Atomization energy at 298.15 K (kcal/mol): -1919.648549913
Atomization enthalpy at 298.15 K (kcal/mol): -1931.503449941
Atomization free energy at 298.15 K (kcal/mol): -1769.18004933