Molecule SMILES: CC(C1CO1)N1CC1C
Rotational constants A, B, C (GHz): 2.42436, 1.24728, 0.91666
Dipole moment mu (Debye): 2.1743
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1339.9031
Zero-point vibrational energy (Hartree): 0.192394
Internal energy at 0 K (Hartree): -404.295718
Internal energy at 298.15 K (Hartree): -404.285938
Enthalpy at 298.15 K (Hartree): -404.284994
Free energy at 298.15 K (Hartree): -404.330602
Heat capacity at 298.15 K (cal/mol K): 36.359
Atomization energy at 0 K (kcal/mol): -2018.2728844251
Atomization energy at 298.15 K (kcal/mol): -2031.688399336
Atomization enthalpy at 298.15 K (kcal/mol): -2044.136295369
Atomization free energy at 298.15 K (kcal/mol): -1870.543460627