Molecule SMILES: c1c(=O)occ(n1)CO
Rotational constants A, B, C (GHz): 4.82182, 1.02975, 0.8574
Dipole moment mu (Debye): 2.9103
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1249.1363
Zero-point vibrational energy (Hartree): 0.101077
Internal energy at 0 K (Hartree): -473.855822
Internal energy at 298.15 K (Hartree): -473.848091
Enthalpy at 298.15 K (Hartree): -473.847147
Free energy at 298.15 K (Hartree): -473.888575
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1470.2529594911
Atomization energy at 298.15 K (kcal/mol): -1477.8445633731
Atomization enthalpy at 298.15 K (kcal/mol): -1485.5484913661
Atomization free energy at 298.15 K (kcal/mol): -1374.158113758