Molecule SMILES: CNC(=O)NCC(C)O
Rotational constants A, B, C (GHz): 4.52957, 0.66347, 0.59423
Dipole moment mu (Debye): 3.8485
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1902.7695
Zero-point vibrational energy (Hartree): 0.180658
Internal energy at 0 K (Hartree): -457.584752
Internal energy at 298.15 K (Hartree): -457.573378
Enthalpy at 298.15 K (Hartree): -457.572433
Free energy at 298.15 K (Hartree): -457.622686
Heat capacity at 298.15 K (cal/mol K): 39.32
Atomization energy at 0 K (kcal/mol): -1914.364296624
Atomization energy at 298.15 K (kcal/mol): -1925.889754427
Atomization enthalpy at 298.15 K (kcal/mol): -1937.744026946
Atomization free energy at 298.15 K (kcal/mol): -1774.670125571