Molecule SMILES: COCc1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 3.24858, 1.05187, 0.80892
Dipole moment mu (Debye): 2.2105
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1382.9856
Zero-point vibrational energy (Hartree): 0.136221
Internal energy at 0 K (Hartree): -455.142219
Internal energy at 298.15 K (Hartree): -455.133084
Enthalpy at 298.15 K (Hartree): -455.13214
Free energy at 298.15 K (Hartree): -455.177172
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1637.3560961551
Atomization energy at 298.15 K (kcal/mol): -1646.732335633
Atomization enthalpy at 298.15 K (kcal/mol): -1656.215251641
Atomization free energy at 298.15 K (kcal/mol): -1522.533244317