Molecule SMILES: CNC(=O)NC1CC1O
Rotational constants A, B, C (GHz): 4.06821, 0.79646, 0.70871
Dipole moment mu (Debye): 3.8233
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1614.2441
Zero-point vibrational energy (Hartree): 0.158121
Internal energy at 0 K (Hartree): -456.355854
Internal energy at 298.15 K (Hartree): -456.345628
Enthalpy at 298.15 K (Hartree): -456.344684
Free energy at 298.15 K (Hartree): -456.392265
Heat capacity at 298.15 K (cal/mol K): 36.117
Atomization energy at 0 K (kcal/mol): -1771.071361456
Atomization energy at 298.15 K (kcal/mol): -1781.540094103
Atomization enthalpy at 298.15 K (kcal/mol): -1792.209002121
Atomization free energy at 298.15 K (kcal/mol): -1643.792455968