Molecule SMILES: OC12CN(C1)C2C=O
Rotational constants A, B, C (GHz): 3.51426, 1.88049, 1.57251
Dipole moment mu (Debye): 3.5399
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 832.3152
Zero-point vibrational energy (Hartree): 0.118094
Internal energy at 0 K (Hartree): -399.718288
Internal energy at 298.15 K (Hartree): -399.711135
Enthalpy at 298.15 K (Hartree): -399.710191
Free energy at 298.15 K (Hartree): -399.749697
Heat capacity at 298.15 K (cal/mol K): 26.76
Atomization energy at 0 K (kcal/mol): -1424.130420482
Atomization energy at 298.15 K (kcal/mol): -1432.97327731
Atomization enthalpy at 298.15 K (kcal/mol): -1441.270828817
Atomization free energy at 298.15 K (kcal/mol): -1323.204382958