Molecule SMILES: c1c(c(n[nH]1)C2CC2)O
Rotational constants A, B, C (GHz): 2.95391, 1.34171, 0.9898
Dipole moment mu (Debye): 0.6109
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1181.0124
Zero-point vibrational energy (Hartree): 0.137429
Internal energy at 0 K (Hartree): -418.00812
Internal energy at 298.15 K (Hartree): -417.999834
Enthalpy at 298.15 K (Hartree): -417.99889
Free energy at 298.15 K (Hartree): -418.042298
Heat capacity at 298.15 K (cal/mol K): 30.926
Atomization energy at 0 K (kcal/mol): -1689.883619527
Atomization energy at 298.15 K (kcal/mol): -1699.7932416551
Atomization enthalpy at 298.15 K (kcal/mol): -1709.276157663
Atomization free energy at 298.15 K (kcal/mol): -1574.830471886