Molecule SMILES: CCC1NC11CCC1O
Rotational constants A, B, C (GHz): 2.93322, 1.00995, 0.90981
Dipole moment mu (Debye): 1.3887
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1419.1354
Zero-point vibrational energy (Hartree): 0.193763
Internal energy at 0 K (Hartree): -404.317222
Internal energy at 298.15 K (Hartree): -404.307619
Enthalpy at 298.15 K (Hartree): -404.306675
Free energy at 298.15 K (Hartree): -404.35183
Heat capacity at 298.15 K (cal/mol K): 36.287
Atomization energy at 0 K (kcal/mol): -2031.7668379611
Atomization energy at 298.15 K (kcal/mol): -2045.2934219651
Atomization enthalpy at 298.15 K (kcal/mol): -2057.741317998
Atomization free energy at 298.15 K (kcal/mol): -1883.864221679