Molecule SMILES: CC(O)CC1=CN=NO1
Rotational constants A, B, C (GHz): 4.54709, 0.91757, 0.78993
Dipole moment mu (Debye): 5.0716
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1403.6841
Zero-point vibrational energy (Hartree): 0.134608
Internal energy at 0 K (Hartree): -455.127458
Internal energy at 298.15 K (Hartree): -455.118714
Enthalpy at 298.15 K (Hartree): -455.11777
Free energy at 298.15 K (Hartree): -455.161658
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1628.0934358061
Atomization energy at 298.15 K (kcal/mol): -1637.7150313031
Atomization enthalpy at 298.15 K (kcal/mol): -1647.1979473111
Atomization free energy at 298.15 K (kcal/mol): -1512.7980696911