Molecule SMILES: NC(=O)NC1CC1O
Rotational constants A, B, C (GHz): 4.41301, 1.19195, 1.01647
Dipole moment mu (Debye): 3.9613
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1132.3124
Zero-point vibrational energy (Hartree): 0.130401
Internal energy at 0 K (Hartree): -417.072993
Internal energy at 298.15 K (Hartree): -417.064532
Enthalpy at 298.15 K (Hartree): -417.063588
Free energy at 298.15 K (Hartree): -417.106567
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1497.764209069
Atomization energy at 298.15 K (kcal/mol): -1506.67420936
Atomization enthalpy at 298.15 K (kcal/mol): -1515.564756872
Atomization free energy at 298.15 K (kcal/mol): -1391.203140725