Molecule SMILES: C(CC1CO1)CN1CC1
Rotational constants A, B, C (GHz): 5.74455, 0.56211, 0.53818
Dipole moment mu (Debye): 1.7868
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 2071.1101
Zero-point vibrational energy (Hartree): 0.19346
Internal energy at 0 K (Hartree): -404.291684
Internal energy at 298.15 K (Hartree): -404.282069
Enthalpy at 298.15 K (Hartree): -404.281124
Free energy at 298.15 K (Hartree): -404.327592
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -2015.741513119
Atomization energy at 298.15 K (kcal/mol): -2029.260567015
Atomization enthalpy at 298.15 K (kcal/mol): -2041.707835539
Atomization free energy at 298.15 K (kcal/mol): -1868.654658537