Molecule SMILES: CC1CC2N1C2(C)CO
Rotational constants A, B, C (GHz): 2.9431, 1.14092, 1.03413
Dipole moment mu (Debye): 2.4501
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1291.3612
Zero-point vibrational energy (Hartree): 0.193529
Internal energy at 0 K (Hartree): -404.308287
Internal energy at 298.15 K (Hartree): -404.298816
Enthalpy at 298.15 K (Hartree): -404.297872
Free energy at 298.15 K (Hartree): -404.34216
Heat capacity at 298.15 K (cal/mol K): 36.387
Atomization energy at 0 K (kcal/mol): -2026.160045046
Atomization energy at 298.15 K (kcal/mol): -2039.7694602381
Atomization enthalpy at 298.15 K (kcal/mol): -2052.217356271
Atomization free energy at 298.15 K (kcal/mol): -1877.796209649