Molecule SMILES: CC1CN2C(CCO)C12
Rotational constants A, B, C (GHz): 2.86597, 0.95666, 0.85474
Dipole moment mu (Debye): 0.3886
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1461.0569
Zero-point vibrational energy (Hartree): 0.194118
Internal energy at 0 K (Hartree): -404.292434
Internal energy at 298.15 K (Hartree): -404.282828
Enthalpy at 298.15 K (Hartree): -404.281883
Free energy at 298.15 K (Hartree): -404.327373
Heat capacity at 298.15 K (cal/mol K): 35.682
Atomization energy at 0 K (kcal/mol): -2016.2121448691
Atomization energy at 298.15 K (kcal/mol): -2029.7368463461
Atomization enthalpy at 298.15 K (kcal/mol): -2042.18411487
Atomization free energy at 298.15 K (kcal/mol): -1868.5172340661