Molecule SMILES: CC1(O)CN2C(CO)C12
Rotational constants A, B, C (GHz): 3.23877, 1.12494, 1.01832
Dipole moment mu (Debye): 1.8691
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1239.4999
Zero-point vibrational energy (Hartree): 0.169253
Internal energy at 0 K (Hartree): -440.219855
Internal energy at 298.15 K (Hartree): -440.21038
Enthalpy at 298.15 K (Hartree): -440.209436
Free energy at 298.15 K (Hartree): -440.254136
Heat capacity at 298.15 K (cal/mol K): 35.728
Atomization energy at 0 K (kcal/mol): -1834.334936309
Atomization energy at 298.15 K (kcal/mol): -1846.164108468
Atomization enthalpy at 298.15 K (kcal/mol): -1857.426012491
Atomization free energy at 298.15 K (kcal/mol): -1699.3420626841