Molecule SMILES: CCC1C(CCO)N1C
Rotational constants A, B, C (GHz): 2.98863, 0.77733, 0.72631
Dipole moment mu (Debye): 0.6197
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1710.6368
Zero-point vibrational energy (Hartree): 0.215281
Internal energy at 0 K (Hartree): -405.511572
Internal energy at 298.15 K (Hartree): -405.500358
Enthalpy at 298.15 K (Hartree): -405.499414
Free energy at 298.15 K (Hartree): -405.548642
Heat capacity at 298.15 K (cal/mol K): 40.041
Atomization energy at 0 K (kcal/mol): -2153.3805921971
Atomization energy at 298.15 K (kcal/mol): -2167.6733646901
Atomization enthalpy at 298.15 K (kcal/mol): -2181.307252733
Atomization free energy at 298.15 K (kcal/mol): -1993.651941301