Molecule SMILES: CN1C(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.3157, 1.74253, 1.36011
Dipole moment mu (Debye): 3.7578
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 913.2683
Zero-point vibrational energy (Hartree): 0.117485
Internal energy at 0 K (Hartree): -399.828126
Internal energy at 298.15 K (Hartree): -399.820036
Enthalpy at 298.15 K (Hartree): -399.819092
Free energy at 298.15 K (Hartree): -399.861141
Heat capacity at 298.15 K (cal/mol K): 27.795
Atomization energy at 0 K (kcal/mol): -1493.054754024
Atomization energy at 298.15 K (kcal/mol): -1501.3096349191
Atomization enthalpy at 298.15 K (kcal/mol): -1509.607186426
Atomization free energy at 298.15 K (kcal/mol): -1393.136495954