Molecule SMILES: CC1(O)C2NC(=O)OC12
Rotational constants A, B, C (GHz): 3.72691, 1.24298, 1.20325
Dipole moment mu (Debye): 3.8401
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1055.6785
Zero-point vibrational energy (Hartree): 0.123835
Internal energy at 0 K (Hartree): -475.047596
Internal energy at 298.15 K (Hartree): -475.039463
Enthalpy at 298.15 K (Hartree): -475.038519
Free energy at 298.15 K (Hartree): -475.08005
Heat capacity at 298.15 K (cal/mol K): 30.976
Atomization energy at 0 K (kcal/mol): -1590.250250543
Atomization energy at 298.15 K (kcal/mol): -1599.3667012951
Atomization enthalpy at 298.15 K (kcal/mol): -1608.2566212981
Atomization free energy at 298.15 K (kcal/mol): -1480.5968178471