Molecule SMILES: CC1CC(=NO)C11CN1
Rotational constants A, B, C (GHz): 2.48786, 1.30265, 0.95049
Dipole moment mu (Debye): 2.2805
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1266.1514
Zero-point vibrational energy (Hartree): 0.158063
Internal energy at 0 K (Hartree): -419.127222
Internal energy at 298.15 K (Hartree): -419.118124
Enthalpy at 298.15 K (Hartree): -419.11718
Free energy at 298.15 K (Hartree): -419.16125
Heat capacity at 298.15 K (cal/mol K): 34.182
Atomization energy at 0 K (kcal/mol): -1764.2785765311
Atomization energy at 298.15 K (kcal/mol): -1775.4557668391
Atomization enthalpy at 298.15 K (kcal/mol): -1786.1246748571
Atomization free energy at 298.15 K (kcal/mol): -1635.760340768