Molecule SMILES: CCC1N2CC1(O)C2C
Rotational constants A, B, C (GHz): 2.30299, 1.28445, 1.10175
Dipole moment mu (Debye): 1.5214
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1270.5696
Zero-point vibrational energy (Hartree): 0.193475
Internal energy at 0 K (Hartree): -404.277549
Internal energy at 298.15 K (Hartree): -404.26795
Enthalpy at 298.15 K (Hartree): -404.267006
Free energy at 298.15 K (Hartree): -404.311854
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -2006.8716734041
Atomization energy at 298.15 K (kcal/mol): -2020.400767444
Atomization enthalpy at 298.15 K (kcal/mol): -2032.848663477
Atomization free energy at 298.15 K (kcal/mol): -1858.778921895