Molecule SMILES: CN1C2C1C1(O)CCC21
Rotational constants A, B, C (GHz): 2.85474, 1.47424, 1.25592
Dipole moment mu (Debye): 0.7901
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1093.9592
Zero-point vibrational energy (Hartree): 0.170256
Internal energy at 0 K (Hartree): -403.071849
Internal energy at 298.15 K (Hartree): -403.063642
Enthalpy at 298.15 K (Hartree): -403.062697
Free energy at 298.15 K (Hartree): -403.103918
Heat capacity at 298.15 K (cal/mol K): 33.159
Atomization energy at 0 K (kcal/mol): -1878.135692018
Atomization energy at 298.15 K (kcal/mol): -1890.7611730981
Atomization enthalpy at 298.15 K (kcal/mol): -1902.022449612
Atomization free energy at 298.15 K (kcal/mol): -1742.010792157