Molecule SMILES: NC1C(=O)OCC11CO1
Rotational constants A, B, C (GHz): 2.81713, 1.53621, 1.10358
Dipole moment mu (Debye): 2.0457
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1059.8569
Zero-point vibrational energy (Hartree): 0.12488
Internal energy at 0 K (Hartree): -475.029915
Internal energy at 298.15 K (Hartree): -475.021855
Enthalpy at 298.15 K (Hartree): -475.020911
Free energy at 298.15 K (Hartree): -475.062855
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1579.1552639141
Atomization energy at 298.15 K (kcal/mol): -1588.317522823
Atomization enthalpy at 298.15 K (kcal/mol): -1597.207442826
Atomization free energy at 298.15 K (kcal/mol): -1469.806800592