Molecule SMILES: CCCC1N2CC1(O)C2
Rotational constants A, B, C (GHz): 3.36913, 0.91692, 0.83007
Dipole moment mu (Debye): 1.4848
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1503.1135
Zero-point vibrational energy (Hartree): 0.193975
Internal energy at 0 K (Hartree): -404.276277
Internal energy at 298.15 K (Hartree): -404.266949
Enthalpy at 298.15 K (Hartree): -404.266005
Free energy at 298.15 K (Hartree): -404.31091
Heat capacity at 298.15 K (cal/mol K): 35.418
Atomization energy at 0 K (kcal/mol): -2006.073481956
Atomization energy at 298.15 K (kcal/mol): -2019.7726309351
Atomization enthalpy at 298.15 K (kcal/mol): -2032.220526968
Atomization free energy at 298.15 K (kcal/mol): -1858.186553399