Molecule SMILES: CC(=NC1CCC1)OC
Rotational constants A, B, C (GHz): 3.19324, 0.87133, 0.77441
Dipole moment mu (Debye): 0.7138
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1583.1143
Zero-point vibrational energy (Hartree): 0.192878
Internal energy at 0 K (Hartree): -404.346994
Internal energy at 298.15 K (Hartree): -404.336745
Enthalpy at 298.15 K (Hartree): -404.3358
Free energy at 298.15 K (Hartree): -404.384147
Heat capacity at 298.15 K (cal/mol K): 36.335
Atomization energy at 0 K (kcal/mol): -2050.449035909
Atomization energy at 298.15 K (kcal/mol): -2063.570249099
Atomization enthalpy at 298.15 K (kcal/mol): -2076.017517623
Atomization free energy at 298.15 K (kcal/mol): -1904.143430032