Molecule SMILES: CCCN1C2CC(O)C12
Rotational constants A, B, C (GHz): 2.87802, 1.01055, 0.90173
Dipole moment mu (Debye): 2.1927
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1427.2884
Zero-point vibrational energy (Hartree): 0.193502
Internal energy at 0 K (Hartree): -404.297801
Internal energy at 298.15 K (Hartree): -404.288287
Enthalpy at 298.15 K (Hartree): -404.287342
Free energy at 298.15 K (Hartree): -404.33263
Heat capacity at 298.15 K (cal/mol K): 35.734
Atomization energy at 0 K (kcal/mol): -2019.579985672
Atomization energy at 298.15 K (kcal/mol): -2033.1624179771
Atomization enthalpy at 298.15 K (kcal/mol): -2045.609686501
Atomization free energy at 298.15 K (kcal/mol): -1871.816048879