Molecule SMILES: OCC1=CC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.53918, 1.35337, 0.88767
Dipole moment mu (Debye): 0.8731
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1225.0718
Zero-point vibrational energy (Hartree): 0.113157
Internal energy at 0 K (Hartree): -453.996478
Internal energy at 298.15 K (Hartree): -453.988082
Enthalpy at 298.15 K (Hartree): -453.987137
Free energy at 298.15 K (Hartree): -454.029943
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1546.2449269001
Atomization energy at 298.15 K (kcal/mol): -1554.3077900411
Atomization enthalpy at 298.15 K (kcal/mol): -1562.6040865301
Atomization free energy at 298.15 K (kcal/mol): -1443.8593034421