Molecule SMILES: c1(n[nH]nn1)O
Rotational constants A, B, C (GHz): 10.18544, 3.98278, 2.8632
Dipole moment mu (Debye): 0.8171
Isotropic polarizability alpha (Bohr^3): 36.17
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 406.9969
Zero-point vibrational energy (Hartree): 0.052337
Internal energy at 0 K (Hartree): -333.449362
Internal energy at 298.15 K (Hartree): -333.444983
Enthalpy at 298.15 K (Hartree): -333.444039
Free energy at 298.15 K (Hartree): -333.476952
Heat capacity at 298.15 K (cal/mol K): 15.375
Atomization energy at 0 K (kcal/mol): -754.278995689
Atomization energy at 298.15 K (kcal/mol): -758.640183239
Atomization enthalpy at 298.15 K (kcal/mol): -762.788017729
Atomization free energy at 298.15 K (kcal/mol): -701.969845449