Molecule SMILES: CC1CC(CN2CC2)O1
Rotational constants A, B, C (GHz): 4.22829, 0.8007, 0.7651
Dipole moment mu (Debye): 1.9491
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1593.5846
Zero-point vibrational energy (Hartree): 0.193631
Internal energy at 0 K (Hartree): -404.301737
Internal energy at 298.15 K (Hartree): -404.292398
Enthalpy at 298.15 K (Hartree): -404.291454
Free energy at 298.15 K (Hartree): -404.336885
Heat capacity at 298.15 K (cal/mol K): 34.593
Atomization energy at 0 K (kcal/mol): -2022.049861096
Atomization energy at 298.15 K (kcal/mol): -2035.7421074761
Atomization enthalpy at 298.15 K (kcal/mol): -2048.190003509
Atomization free energy at 298.15 K (kcal/mol): -1874.4860996741