Molecule SMILES: NC(=O)C1C2CC1C2=O
Rotational constants A, B, C (GHz): 4.03091, 1.11969, 1.01235
Dipole moment mu (Debye): 3.5026
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1157.711
Zero-point vibrational energy (Hartree): 0.124334
Internal energy at 0 K (Hartree): -437.878852
Internal energy at 298.15 K (Hartree): -437.870659
Enthalpy at 298.15 K (Hartree): -437.869715
Free energy at 298.15 K (Hartree): -437.912399
Heat capacity at 298.15 K (cal/mol K): 30.253
Atomization energy at 0 K (kcal/mol): -1621.03772461
Atomization energy at 298.15 K (kcal/mol): -1630.117152331
Atomization enthalpy at 298.15 K (kcal/mol): -1639.007072334
Atomization free energy at 298.15 K (kcal/mol): -1512.326182923