Molecule SMILES: c1c(c(oc1N)CO)N
Rotational constants A, B, C (GHz): 3.03479, 1.19396, 0.89251
Dipole moment mu (Debye): 3.4489
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.1692
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1269.5889
Zero-point vibrational energy (Hartree): 0.136729
Internal energy at 0 K (Hartree): -455.159914
Internal energy at 298.15 K (Hartree): -455.150785
Enthalpy at 298.15 K (Hartree): -455.149841
Free energy at 298.15 K (Hartree): -455.193662
Heat capacity at 298.15 K (cal/mol K): 34.126
Atomization energy at 0 K (kcal/mol): -1648.45986791
Atomization energy at 298.15 K (kcal/mol): -1657.839872442
Atomization enthalpy at 298.15 K (kcal/mol): -1667.32278845
Atomization free energy at 298.15 K (kcal/mol): -1532.880867727