Molecule SMILES: c1c(nn[nH]1)OCC=O
Rotational constants A, B, C (GHz): 7.41141, 0.74999, 0.68396
Dipole moment mu (Debye): 4.9831
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1508.8982
Zero-point vibrational energy (Hartree): 0.100298
Internal energy at 0 K (Hartree): -469.991417
Internal energy at 298.15 K (Hartree): -469.983255
Enthalpy at 298.15 K (Hartree): -469.982311
Free energy at 298.15 K (Hartree): -470.026093
Heat capacity at 298.15 K (cal/mol K): 27.78
Atomization energy at 0 K (kcal/mol): -1394.4649325071
Atomization energy at 298.15 K (kcal/mol): -1401.785452501
Atomization enthalpy at 298.15 K (kcal/mol): -1409.489380494
Atomization free energy at 298.15 K (kcal/mol): -1299.216596415