Molecule SMILES: OC1CC2CC12N1CC1
Rotational constants A, B, C (GHz): 2.86067, 1.40644, 1.1351
Dipole moment mu (Debye): 0.4888
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1142.0451
Zero-point vibrational energy (Hartree): 0.170813
Internal energy at 0 K (Hartree): -403.076265
Internal energy at 298.15 K (Hartree): -403.067748
Enthalpy at 298.15 K (Hartree): -403.066804
Free energy at 298.15 K (Hartree): -403.109923
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1880.906771762
Atomization energy at 298.15 K (kcal/mol): -1893.3377250521
Atomization enthalpy at 298.15 K (kcal/mol): -1904.599629075
Atomization free energy at 298.15 K (kcal/mol): -1745.7789837021