Molecule SMILES: COCc1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 6.72924, 0.81083, 0.7303
Dipole moment mu (Debye): 4.3403
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1494.5217
Zero-point vibrational energy (Hartree): 0.125116
Internal energy at 0 K (Hartree): -471.221123
Internal energy at 298.15 K (Hartree): -471.212394
Enthalpy at 298.15 K (Hartree): -471.21145
Free energy at 298.15 K (Hartree): -471.256028
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1538.264894947
Atomization energy at 298.15 K (kcal/mol): -1547.0067228261
Atomization enthalpy at 298.15 K (kcal/mol): -1555.8966428291
Atomization free energy at 298.15 K (kcal/mol): -1429.7892966441