Molecule SMILES: CCC1NC1C1CCO1
Rotational constants A, B, C (GHz): 3.23642, 1.03131, 0.91444
Dipole moment mu (Debye): 2.251
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1398.0743
Zero-point vibrational energy (Hartree): 0.194588
Internal energy at 0 K (Hartree): -404.304763
Internal energy at 298.15 K (Hartree): -404.295324
Enthalpy at 298.15 K (Hartree): -404.29438
Free energy at 298.15 K (Hartree): -404.340024
Heat capacity at 298.15 K (cal/mol K): 34.454
Atomization energy at 0 K (kcal/mol): -2023.94870333
Atomization energy at 298.15 K (kcal/mol): -2037.5781988101
Atomization enthalpy at 298.15 K (kcal/mol): -2050.026094843
Atomization free energy at 298.15 K (kcal/mol): -1876.4558504251