Molecule SMILES: CCC1CCC(O1)=NC
Rotational constants A, B, C (GHz): 2.41682, 1.21213, 0.89181
Dipole moment mu (Debye): 2.7705
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1399.0723
Zero-point vibrational energy (Hartree): 0.194081
Internal energy at 0 K (Hartree): -404.382036
Internal energy at 298.15 K (Hartree): -404.372153
Enthalpy at 298.15 K (Hartree): -404.371209
Free energy at 298.15 K (Hartree): -404.417908
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -2072.4382062871
Atomization energy at 298.15 K (kcal/mol): -2085.7890877711
Atomization enthalpy at 298.15 K (kcal/mol): -2098.236983804
Atomization free energy at 298.15 K (kcal/mol): -1925.3287613811