Molecule SMILES: CCCN1CC2(O)CC12
Rotational constants A, B, C (GHz): 4.88125, 0.78112, 0.73508
Dipole moment mu (Debye): 1.8828
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1625.4984
Zero-point vibrational energy (Hartree): 0.192791
Internal energy at 0 K (Hartree): -404.297089
Internal energy at 298.15 K (Hartree): -404.287442
Enthalpy at 298.15 K (Hartree): -404.286498
Free energy at 298.15 K (Hartree): -404.33172
Heat capacity at 298.15 K (cal/mol K): 36.366
Atomization energy at 0 K (kcal/mol): -2019.1331992641
Atomization energy at 298.15 K (kcal/mol): -2032.6321728721
Atomization enthalpy at 298.15 K (kcal/mol): -2045.080068905
Atomization free energy at 298.15 K (kcal/mol): -1871.2450156891