Molecule SMILES: c1c(=O)cnon1
Rotational constants A, B, C (GHz): 5.90177, 2.86064, 1.92673
Dipole moment mu (Debye): 0.2386
Isotropic polarizability alpha (Bohr^3): 48.24
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 577.0287
Zero-point vibrational energy (Hartree): 0.05495
Internal energy at 0 K (Hartree): -375.30706
Internal energy at 298.15 K (Hartree): -375.301908
Enthalpy at 298.15 K (Hartree): -375.300964
Free energy at 298.15 K (Hartree): -375.336105
Heat capacity at 298.15 K (cal/mol K): 18.514
Atomization energy at 0 K (kcal/mol): -922.010268862
Atomization energy at 298.15 K (kcal/mol): -926.776199717
Atomization enthalpy at 298.15 K (kcal/mol): -931.516402703
Atomization free energy at 298.15 K (kcal/mol): -861.847215978