Molecule SMILES: c1c(ncc(n1)O)CO
Rotational constants A, B, C (GHz): 4.94386, 1.02007, 0.85008
Dipole moment mu (Debye): 1.3113
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1273.9521
Zero-point vibrational energy (Hartree): 0.113857
Internal energy at 0 K (Hartree): -453.995116
Internal energy at 298.15 K (Hartree): -453.987193
Enthalpy at 298.15 K (Hartree): -453.986249
Free energy at 298.15 K (Hartree): -454.028224
Heat capacity at 298.15 K (cal/mol K): 29.063
Atomization energy at 0 K (kcal/mol): -1545.390259642
Atomization energy at 298.15 K (kcal/mol): -1553.7499345401
Atomization enthalpy at 298.15 K (kcal/mol): -1562.046858538
Atomization free energy at 298.15 K (kcal/mol): -1442.7806154711