Molecule SMILES: CC(=O)Cc1ncno1
Rotational constants A, B, C (GHz): 4.77384, 0.96227, 0.93297
Dipole moment mu (Debye): 3.9074
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1273.7604
Zero-point vibrational energy (Hartree): 0.111416
Internal energy at 0 K (Hartree): -453.968063
Internal energy at 298.15 K (Hartree): -453.959617
Enthalpy at 298.15 K (Hartree): -453.958673
Free energy at 298.15 K (Hartree): -454.003109
Heat capacity at 298.15 K (cal/mol K): 28.806
Atomization energy at 0 K (kcal/mol): -1528.414258665
Atomization energy at 298.15 K (kcal/mol): -1536.445746356
Atomization enthalpy at 298.15 K (kcal/mol): -1544.742670354
Atomization free energy at 298.15 K (kcal/mol): -1427.0207269361