Molecule SMILES: CCC1CN1CCO
Rotational constants A, B, C (GHz): 5.41753, 0.93926, 0.87143
Dipole moment mu (Debye): 2.0353
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1387.5914
Zero-point vibrational energy (Hartree): 0.187848
Internal energy at 0 K (Hartree): -366.228225
Internal energy at 298.15 K (Hartree): -366.21877
Enthalpy at 298.15 K (Hartree): -366.217826
Free energy at 298.15 K (Hartree): -366.263269
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1879.768470436
Atomization energy at 298.15 K (kcal/mol): -1892.4987455191
Atomization enthalpy at 298.15 K (kcal/mol): -1904.354273056
Atomization free energy at 298.15 K (kcal/mol): -1741.266566483