Molecule SMILES: OCC1=CC(O)C(=O)N1
Rotational constants A, B, C (GHz): 3.39779, 1.08059, 0.86113
Dipole moment mu (Debye): 2.9711
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1286.6958
Zero-point vibrational energy (Hartree): 0.123897
Internal energy at 0 K (Hartree): -475.051443
Internal energy at 298.15 K (Hartree): -475.042658
Enthalpy at 298.15 K (Hartree): -475.041714
Free energy at 298.15 K (Hartree): -475.085389
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1592.6642776661
Atomization energy at 298.15 K (kcal/mol): -1601.3715925501
Atomization enthalpy at 298.15 K (kcal/mol): -1610.2615125531
Atomization free energy at 298.15 K (kcal/mol): -1483.947088398