Molecule SMILES: OC12CC1NC(=O)NC2
Rotational constants A, B, C (GHz): 3.60841, 1.31169, 1.11632
Dipole moment mu (Debye): 3.976
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1080.4797
Zero-point vibrational energy (Hartree): 0.138129
Internal energy at 0 K (Hartree): -455.173629
Internal energy at 298.15 K (Hartree): -455.165786
Enthalpy at 298.15 K (Hartree): -455.164842
Free energy at 298.15 K (Hartree): -455.205644
Heat capacity at 298.15 K (cal/mol K): 31.013
Atomization energy at 0 K (kcal/mol): -1657.0661538451
Atomization energy at 298.15 K (kcal/mol): -1667.253134951
Atomization enthalpy at 298.15 K (kcal/mol): -1676.736050959
Atomization free energy at 298.15 K (kcal/mol): -1540.3996805651