Molecule SMILES: c1c(nc[nH]1)OCC=O
Rotational constants A, B, C (GHz): 7.24399, 0.74933, 0.68195
Dipole moment mu (Debye): 5.4658
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1532.9169
Zero-point vibrational energy (Hartree): 0.112186
Internal energy at 0 K (Hartree): -453.974722
Internal energy at 298.15 K (Hartree): -453.966307
Enthalpy at 298.15 K (Hartree): -453.965363
Free energy at 298.15 K (Hartree): -454.009832
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -1532.5928410961
Atomization energy at 298.15 K (kcal/mol): -1540.643781566
Atomization enthalpy at 298.15 K (kcal/mol): -1548.940705564
Atomization free energy at 298.15 K (kcal/mol): -1431.239469943