Molecule SMILES: CCC1CN1CCCO
Rotational constants A, B, C (GHz): 4.7126, 0.55392, 0.52405
Dipole moment mu (Debye): 2.3287
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 2177.4387
Zero-point vibrational energy (Hartree): 0.215795
Internal energy at 0 K (Hartree): -405.513902
Internal energy at 298.15 K (Hartree): -405.502875
Enthalpy at 298.15 K (Hartree): -405.501931
Free energy at 298.15 K (Hartree): -405.551153
Heat capacity at 298.15 K (cal/mol K): 39.224
Atomization energy at 0 K (kcal/mol): -2154.842688167
Atomization energy at 298.15 K (kcal/mol): -2169.2528048431
Atomization enthalpy at 298.15 K (kcal/mol): -2182.886692886
Atomization free energy at 298.15 K (kcal/mol): -1995.2276164