Molecule SMILES: CC1CCCC(=N)OC1
Rotational constants A, B, C (GHz): 2.65484, 1.29928, 0.98064
Dipole moment mu (Debye): 3.036
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1279.4278
Zero-point vibrational energy (Hartree): 0.195979
Internal energy at 0 K (Hartree): -404.36738
Internal energy at 298.15 K (Hartree): -404.358246
Enthalpy at 298.15 K (Hartree): -404.357302
Free energy at 298.15 K (Hartree): -404.401546
Heat capacity at 298.15 K (cal/mol K): 34.51
Atomization energy at 0 K (kcal/mol): -2063.2414343831
Atomization energy at 298.15 K (kcal/mol): -2077.0623201081
Atomization enthalpy at 298.15 K (kcal/mol): -2089.510216141
Atomization free energy at 298.15 K (kcal/mol): -1915.0614591231