Molecule SMILES: CC(=NC1(CC1)C)OC
Rotational constants A, B, C (GHz): 2.70919, 1.05046, 0.94923
Dipole moment mu (Debye): 0.7564
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1395.2947
Zero-point vibrational energy (Hartree): 0.19136
Internal energy at 0 K (Hartree): -404.34492
Internal energy at 298.15 K (Hartree): -404.334375
Enthalpy at 298.15 K (Hartree): -404.333431
Free energy at 298.15 K (Hartree): -404.380629
Heat capacity at 298.15 K (cal/mol K): 38.452
Atomization energy at 0 K (kcal/mol): -2049.147582243
Atomization energy at 298.15 K (kcal/mol): -2062.0830527691
Atomization enthalpy at 298.15 K (kcal/mol): -2074.530948802
Atomization free energy at 298.15 K (kcal/mol): -1901.9358533701