Molecule SMILES: NC(=O)NC12CC1OC2
Rotational constants A, B, C (GHz): 4.30671, 0.98307, 0.92162
Dipole moment mu (Debye): 3.9382
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1276.9874
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -455.129731
Internal energy at 298.15 K (Hartree): -455.121116
Enthalpy at 298.15 K (Hartree): -455.120172
Free energy at 298.15 K (Hartree): -455.163723
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1629.519763763
Atomization energy at 298.15 K (kcal/mol): -1639.222307921
Atomization enthalpy at 298.15 K (kcal/mol): -1648.705223929
Atomization free energy at 298.15 K (kcal/mol): -1514.093875776