Molecule SMILES: c1c([nH]cn1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.75059, 1.21761, 1.03959
Dipole moment mu (Debye): 2.6432
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1152.3721
Zero-point vibrational energy (Hartree): 0.137609
Internal energy at 0 K (Hartree): -418.02737
Internal energy at 298.15 K (Hartree): -418.019493
Enthalpy at 298.15 K (Hartree): -418.018549
Free energy at 298.15 K (Hartree): -418.060396
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1701.9631677771
Atomization energy at 298.15 K (kcal/mol): -1712.129441086
Atomization enthalpy at 298.15 K (kcal/mol): -1721.612357094
Atomization free energy at 298.15 K (kcal/mol): -1586.1871297681