Molecule SMILES: CC(C=O)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.54606, 1.06257, 0.9949
Dipole moment mu (Debye): 1.6627
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1204.1636
Zero-point vibrational energy (Hartree): 0.111723
Internal energy at 0 K (Hartree): -453.955212
Internal energy at 298.15 K (Hartree): -453.946846
Enthalpy at 298.15 K (Hartree): -453.945902
Free energy at 298.15 K (Hartree): -453.989799
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1520.3501405061
Atomization energy at 298.15 K (kcal/mol): -1528.431828917
Atomization enthalpy at 298.15 K (kcal/mol): -1536.728752915
Atomization free energy at 298.15 K (kcal/mol): -1418.668582146