Molecule SMILES: CN1C(CO)C1CO
Rotational constants A, B, C (GHz): 3.64402, 1.22402, 1.10331
Dipole moment mu (Debye): 1.0841
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1131.3485
Zero-point vibrational energy (Hartree): 0.163853
Internal energy at 0 K (Hartree): -402.14335
Internal energy at 298.15 K (Hartree): -402.133845
Enthalpy at 298.15 K (Hartree): -402.132901
Free energy at 298.15 K (Hartree): -402.177729
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1690.175411212
Atomization energy at 298.15 K (kcal/mol): -1701.096577848
Atomization enthalpy at 298.15 K (kcal/mol): -1711.766113375
Atomization free energy at 298.15 K (kcal/mol): -1564.371151874