Molecule SMILES: c1coc(n1)C(=O)CO
Rotational constants A, B, C (GHz): 4.64608, 1.03514, 0.85098
Dipole moment mu (Debye): 3.6398
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1261.6194
Zero-point vibrational energy (Hartree): 0.100459
Internal energy at 0 K (Hartree): -473.853117
Internal energy at 298.15 K (Hartree): -473.845004
Enthalpy at 298.15 K (Hartree): -473.84406
Free energy at 298.15 K (Hartree): -473.886713
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1468.555547646
Atomization energy at 298.15 K (kcal/mol): -1475.90744309
Atomization enthalpy at 298.15 K (kcal/mol): -1483.611371083
Atomization free energy at 298.15 K (kcal/mol): -1372.989692