Molecule SMILES: OCC1=CC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.64502, 1.3514, 0.8994
Dipole moment mu (Debye): 2.9133
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0853
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1198.5404
Zero-point vibrational energy (Hartree): 0.100791
Internal energy at 0 K (Hartree): -473.874865
Internal energy at 298.15 K (Hartree): -473.866815
Enthalpy at 298.15 K (Hartree): -473.865871
Free energy at 298.15 K (Hartree): -473.908009
Heat capacity at 298.15 K (cal/mol K): 28.859
Atomization energy at 0 K (kcal/mol): -1482.2026133781
Atomization energy at 298.15 K (kcal/mol): -1489.594041889
Atomization enthalpy at 298.15 K (kcal/mol): -1497.2979698821
Atomization free energy at 298.15 K (kcal/mol): -1386.3531236641