Molecule SMILES: c1c(cnc(n1)O)CO
Rotational constants A, B, C (GHz): 4.97688, 1.00541, 0.85743
Dipole moment mu (Debye): 3.7828
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1274.2293
Zero-point vibrational energy (Hartree): 0.114511
Internal energy at 0 K (Hartree): -454.001371
Internal energy at 298.15 K (Hartree): -453.993547
Enthalpy at 298.15 K (Hartree): -453.992603
Free energy at 298.15 K (Hartree): -454.034676
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1549.3153284371
Atomization energy at 298.15 K (kcal/mol): -1557.737126726
Atomization enthalpy at 298.15 K (kcal/mol): -1566.034050724
Atomization free energy at 298.15 K (kcal/mol): -1446.829303539