Molecule SMILES: COCc1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 3.34932, 1.03405, 0.81489
Dipole moment mu (Debye): 2.5438
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1381.5429
Zero-point vibrational energy (Hartree): 0.136555
Internal energy at 0 K (Hartree): -455.170399
Internal energy at 298.15 K (Hartree): -455.161512
Enthalpy at 298.15 K (Hartree): -455.160568
Free energy at 298.15 K (Hartree): -455.204978
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1655.0392997751
Atomization energy at 298.15 K (kcal/mol): -1664.5711614851
Atomization enthalpy at 298.15 K (kcal/mol): -1674.0540774931
Atomization free energy at 298.15 K (kcal/mol): -1539.9817595711