Molecule SMILES: C1CC1(C=O)OC(=O)N
Rotational constants A, B, C (GHz): 2.46532, 1.40876, 1.15269
Dipole moment mu (Debye): 2.8162
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1109.2936
Zero-point vibrational energy (Hartree): 0.122275
Internal energy at 0 K (Hartree): -475.059957
Internal energy at 298.15 K (Hartree): -475.051029
Enthalpy at 298.15 K (Hartree): -475.050085
Free energy at 298.15 K (Hartree): -475.093968
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1598.006889292
Atomization energy at 298.15 K (kcal/mol): -1606.624470389
Atomization enthalpy at 298.15 K (kcal/mol): -1615.514390392
Atomization free energy at 298.15 K (kcal/mol): -1489.330488109