Molecule SMILES: CN1CC2OCC12
Rotational constants A, B, C (GHz): 5.82613, 2.36025, 1.94126
Dipole moment mu (Debye): 2.0956
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 695.9037
Zero-point vibrational energy (Hartree): 0.1372
Internal energy at 0 K (Hartree): -325.717105
Internal energy at 298.15 K (Hartree): -325.710683
Enthalpy at 298.15 K (Hartree): -325.709739
Free energy at 298.15 K (Hartree): -325.747269
Heat capacity at 298.15 K (cal/mol K): 24.011
Atomization energy at 0 K (kcal/mol): -1463.569361132
Atomization energy at 298.15 K (kcal/mol): -1473.759479783
Atomization enthalpy at 298.15 K (kcal/mol): -1482.650654804
Atomization free energy at 298.15 K (kcal/mol): -1357.874255208