Molecule SMILES: CC1CN2C1C2(C)CO
Rotational constants A, B, C (GHz): 3.64073, 1.01307, 0.9763
Dipole moment mu (Debye): 2.5946
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1343.298
Zero-point vibrational energy (Hartree): 0.193557
Internal energy at 0 K (Hartree): -404.304956
Internal energy at 298.15 K (Hartree): -404.295471
Enthalpy at 298.15 K (Hartree): -404.294527
Free energy at 298.15 K (Hartree): -404.338867
Heat capacity at 298.15 K (cal/mol K): 36.326
Atomization energy at 0 K (kcal/mol): -2024.069812567
Atomization energy at 298.15 K (kcal/mol): -2037.6704426331
Atomization enthalpy at 298.15 K (kcal/mol): -2050.118338666
Atomization free energy at 298.15 K (kcal/mol): -1875.729822512