Molecule SMILES: c1(=O)[nH]c(n[nH]1)O
Rotational constants A, B, C (GHz): 7.60135, 2.23573, 1.7276
Dipole moment mu (Debye): 3.0981
Isotropic polarizability alpha (Bohr^3): 44.0
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 638.7664
Zero-point vibrational energy (Hartree): 0.068553
Internal energy at 0 K (Hartree): -392.676111
Internal energy at 298.15 K (Hartree): -392.670152
Enthalpy at 298.15 K (Hartree): -392.669208
Free energy at 298.15 K (Hartree): -392.705853
Heat capacity at 298.15 K (cal/mol K): 21.422
Atomization energy at 0 K (kcal/mol): -1004.646301563
Atomization energy at 298.15 K (kcal/mol): -1009.79375789
Atomization enthalpy at 298.15 K (kcal/mol): -1015.126956881
Atomization free energy at 298.15 K (kcal/mol): -937.927034647