Molecule SMILES: NC(=O)C1CC=CC1=O
Rotational constants A, B, C (GHz): 2.58137, 1.59256, 1.06089
Dipole moment mu (Debye): 2.0998
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1088.5426
Zero-point vibrational energy (Hartree): 0.125565
Internal energy at 0 K (Hartree): -437.963877
Internal energy at 298.15 K (Hartree): -437.956038
Enthalpy at 298.15 K (Hartree): -437.955094
Free energy at 298.15 K (Hartree): -437.99671
Heat capacity at 298.15 K (cal/mol K): 29.735
Atomization energy at 0 K (kcal/mol): -1674.3916773351
Atomization energy at 298.15 K (kcal/mol): -1683.693243242
Atomization enthalpy at 298.15 K (kcal/mol): -1692.583163245
Atomization free energy at 298.15 K (kcal/mol): -1565.232094222