Molecule SMILES: CN1C(C2CO2)C1(C)C
Rotational constants A, B, C (GHz): 2.69286, 1.22083, 1.14536
Dipole moment mu (Debye): 1.0371
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1233.2953
Zero-point vibrational energy (Hartree): 0.191746
Internal energy at 0 K (Hartree): -404.294954
Internal energy at 298.15 K (Hartree): -404.284924
Enthalpy at 298.15 K (Hartree): -404.28398
Free energy at 298.15 K (Hartree): -404.329249
Heat capacity at 298.15 K (cal/mol K): 37.456
Atomization energy at 0 K (kcal/mol): -2017.793467549
Atomization energy at 298.15 K (kcal/mol): -2031.05210521
Atomization enthalpy at 298.15 K (kcal/mol): -2043.500001243
Atomization free energy at 298.15 K (kcal/mol): -1869.69444095