Molecule SMILES: c1c(non1)CC=O
Rotational constants A, B, C (GHz): 6.32359, 1.17958, 1.08154
Dipole moment mu (Debye): 1.5579
Isotropic polarizability alpha (Bohr^3): 56.64
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1015.456
Zero-point vibrational energy (Hartree): 0.082934
Internal energy at 0 K (Hartree): -414.623819
Internal energy at 298.15 K (Hartree): -414.616887
Enthalpy at 298.15 K (Hartree): -414.615943
Free energy at 298.15 K (Hartree): -414.656874
Heat capacity at 298.15 K (cal/mol K): 23.327
Atomization energy at 0 K (kcal/mol): -1216.5887213311
Atomization energy at 298.15 K (kcal/mol): -1222.903971907
Atomization enthalpy at 298.15 K (kcal/mol): -1229.422535399
Atomization free energy at 298.15 K (kcal/mol): -1136.4438993601