Molecule SMILES: OCC1=CC(O)C2NC12
Rotational constants A, B, C (GHz): 2.99486, 1.20398, 0.96762
Dipole moment mu (Debye): 2.7234
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1225.2368
Zero-point vibrational energy (Hartree): 0.148662
Internal energy at 0 K (Hartree): -439.05216
Internal energy at 298.15 K (Hartree): -439.043891
Enthalpy at 298.15 K (Hartree): -439.042946
Free energy at 298.15 K (Hartree): -439.085168
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1729.4474344681
Atomization energy at 298.15 K (kcal/mol): -1740.256276993
Atomization enthalpy at 298.15 K (kcal/mol): -1750.331561497
Atomization free energy at 298.15 K (kcal/mol): -1607.026703658