Molecule SMILES: CC1(CO1)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.78733, 1.26088, 1.0556
Dipole moment mu (Debye): 3.479
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1104.6065
Zero-point vibrational energy (Hartree): 0.111154
Internal energy at 0 K (Hartree): -453.903253
Internal energy at 298.15 K (Hartree): -453.895388
Enthalpy at 298.15 K (Hartree): -453.894444
Free energy at 298.15 K (Hartree): -453.936189
Heat capacity at 298.15 K (cal/mol K): 28.715
Atomization energy at 0 K (kcal/mol): -1487.7454003751
Atomization energy at 298.15 K (kcal/mol): -1496.1414707951
Atomization enthalpy at 298.15 K (kcal/mol): -1504.4383947931
Atomization free energy at 298.15 K (kcal/mol): -1385.0278246561