Molecule SMILES: NC(=O)N1C2CC(O)C12
Rotational constants A, B, C (GHz): 3.4572, 1.11965, 1.00632
Dipole moment mu (Debye): 3.5534
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1203.1945
Zero-point vibrational energy (Hartree): 0.13615
Internal energy at 0 K (Hartree): -455.13186
Internal energy at 298.15 K (Hartree): -455.123484
Enthalpy at 298.15 K (Hartree): -455.12254
Free energy at 298.15 K (Hartree): -455.165402
Heat capacity at 298.15 K (cal/mol K): 31.831
Atomization energy at 0 K (kcal/mol): -1630.855730424
Atomization energy at 298.15 K (kcal/mol): -1640.708249233
Atomization enthalpy at 298.15 K (kcal/mol): -1650.191165241
Atomization free energy at 298.15 K (kcal/mol): -1515.147463387