Molecule SMILES: C1CC(C1)(CN2CC2)O
Rotational constants A, B, C (GHz): 3.1704, 1.05086, 0.96757
Dipole moment mu (Debye): 2.5543
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1341.429
Zero-point vibrational energy (Hartree): 0.194206
Internal energy at 0 K (Hartree): -404.306113
Internal energy at 298.15 K (Hartree): -404.297131
Enthalpy at 298.15 K (Hartree): -404.296187
Free energy at 298.15 K (Hartree): -404.339955
Heat capacity at 298.15 K (cal/mol K): 34.905
Atomization energy at 0 K (kcal/mol): -2024.79584048
Atomization energy at 298.15 K (kcal/mol): -2038.712107573
Atomization enthalpy at 298.15 K (kcal/mol): -2051.160003606
Atomization free energy at 298.15 K (kcal/mol): -1876.412552304