Molecule SMILES: CN1CC(O)C1C=O
Rotational constants A, B, C (GHz): 2.53169, 1.91198, 1.21635
Dipole moment mu (Debye): 3.5004
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 997.8971
Zero-point vibrational energy (Hartree): 0.140363
Internal energy at 0 K (Hartree): -400.971189
Internal energy at 298.15 K (Hartree): -400.962773
Enthalpy at 298.15 K (Hartree): -400.961829
Free energy at 298.15 K (Hartree): -401.00435
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1582.485454177
Atomization energy at 298.15 K (kcal/mol): -1592.3128726261
Atomization enthalpy at 298.15 K (kcal/mol): -1601.796416143
Atomization free energy at 298.15 K (kcal/mol): -1469.287850649