Molecule SMILES: c1c(coc(=O)n1)CO
Rotational constants A, B, C (GHz): 4.90969, 1.03074, 0.85645
Dipole moment mu (Debye): 6.9991
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1248.7982
Zero-point vibrational energy (Hartree): 0.100774
Internal energy at 0 K (Hartree): -473.862339
Internal energy at 298.15 K (Hartree): -473.854334
Enthalpy at 298.15 K (Hartree): -473.853389
Free energy at 298.15 K (Hartree): -473.896011
Heat capacity at 298.15 K (cal/mol K): 28.323
Atomization energy at 0 K (kcal/mol): -1474.3424356441
Atomization energy at 298.15 K (kcal/mol): -1481.76210206
Atomization enthalpy at 298.15 K (kcal/mol): -1489.465402544
Atomization free energy at 298.15 K (kcal/mol): -1378.824270682