Molecule SMILES: CC1CCCC(C1)=NO
Rotational constants A, B, C (GHz): 2.93807, 1.08117, 0.84893
Dipole moment mu (Debye): 0.8996
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1411.2907
Zero-point vibrational energy (Hartree): 0.195219
Internal energy at 0 K (Hartree): -404.342344
Internal energy at 298.15 K (Hartree): -404.333253
Enthalpy at 298.15 K (Hartree): -404.332308
Free energy at 298.15 K (Hartree): -404.375889
Heat capacity at 298.15 K (cal/mol K): 35.535
Atomization energy at 0 K (kcal/mol): -2047.5311190591
Atomization energy at 298.15 K (kcal/mol): -2061.3789876711
Atomization enthalpy at 298.15 K (kcal/mol): -2073.826256195
Atomization free energy at 298.15 K (kcal/mol): -1898.9614607101