Molecule SMILES: c1coc(=O)c(n1)O
Rotational constants A, B, C (GHz): 3.36815, 2.5412, 1.44841
Dipole moment mu (Debye): 3.5762
Isotropic polarizability alpha (Bohr^3): 56.73
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 763.8581
Zero-point vibrational energy (Hartree): 0.07339
Internal energy at 0 K (Hartree): -434.586369
Internal energy at 298.15 K (Hartree): -434.580327
Enthalpy at 298.15 K (Hartree): -434.579383
Free energy at 298.15 K (Hartree): -434.616654
Heat capacity at 298.15 K (cal/mol K): 22.663
Atomization energy at 0 K (kcal/mol): -1205.359447776
Atomization energy at 298.15 K (kcal/mol): -1211.344628618
Atomization enthalpy at 298.15 K (kcal/mol): -1217.270196105
Atomization free energy at 298.15 K (kcal/mol): -1130.213990008