Molecule SMILES: Cc1nc(=O)cco1
Rotational constants A, B, C (GHz): 3.93876, 1.96551, 1.32195
Dipole moment mu (Debye): 5.0586
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 865.3742
Zero-point vibrational energy (Hartree): 0.096004
Internal energy at 0 K (Hartree): -398.656937
Internal energy at 298.15 K (Hartree): -398.650097
Enthalpy at 298.15 K (Hartree): -398.649153
Free energy at 298.15 K (Hartree): -398.68831
Heat capacity at 298.15 K (cal/mol K): 24.678
Atomization energy at 0 K (kcal/mol): -1385.9747357371
Atomization energy at 298.15 K (kcal/mol): -1393.236897394
Atomization enthalpy at 298.15 K (kcal/mol): -1400.348456891
Atomization free energy at 298.15 K (kcal/mol): -1298.397069661