Molecule SMILES: CC1C(CCCO)N1C
Rotational constants A, B, C (GHz): 3.33096, 0.68225, 0.64177
Dipole moment mu (Debye): 2.6206
Isotropic polarizability alpha (Bohr^3): 86.66
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1857.6571
Zero-point vibrational energy (Hartree): 0.215252
Internal energy at 0 K (Hartree): -405.511678
Internal energy at 298.15 K (Hartree): -405.500425
Enthalpy at 298.15 K (Hartree): -405.49948
Free energy at 298.15 K (Hartree): -405.548825
Heat capacity at 298.15 K (cal/mol K): 40.059
Atomization energy at 0 K (kcal/mol): -2153.4471081511
Atomization energy at 298.15 K (kcal/mol): -2167.7154077931
Atomization enthalpy at 298.15 K (kcal/mol): -2181.348668327
Atomization free energy at 298.15 K (kcal/mol): -1993.7667754481