Molecule SMILES: c1c(nc[nH]1)COC=O
Rotational constants A, B, C (GHz): 4.65594, 0.88581, 0.79058
Dipole moment mu (Debye): 4.1367
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1372.2697
Zero-point vibrational energy (Hartree): 0.113846
Internal energy at 0 K (Hartree): -453.999801
Internal energy at 298.15 K (Hartree): -453.991754
Enthalpy at 298.15 K (Hartree): -453.99081
Free energy at 298.15 K (Hartree): -454.034378
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1548.3301393071
Atomization energy at 298.15 K (kcal/mol): -1556.6120030891
Atomization enthalpy at 298.15 K (kcal/mol): -1564.908927087
Atomization free energy at 298.15 K (kcal/mol): -1446.6423058571