Molecule SMILES: Cn1c(=O)ncoc1=O
Rotational constants A, B, C (GHz): 2.47195, 2.03563, 1.12421
Dipole moment mu (Debye): 1.1651
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2946
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 976.6341
Zero-point vibrational energy (Hartree): 0.090215
Internal energy at 0 K (Hartree): -489.971417
Internal energy at 298.15 K (Hartree): -489.963843
Enthalpy at 298.15 K (Hartree): -489.962899
Free energy at 298.15 K (Hartree): -490.004262
Heat capacity at 298.15 K (cal/mol K): 26.568
Atomization energy at 0 K (kcal/mol): -1394.185691002
Atomization energy at 298.15 K (kcal/mol): -1400.986633544
Atomization enthalpy at 298.15 K (kcal/mol): -1408.097565532
Atomization free energy at 298.15 K (kcal/mol): -1304.525950064