Molecule SMILES: N#CC1CC2OCC1O2
Rotational constants A, B, C (GHz): 3.26395, 1.45045, 1.35117
Dipole moment mu (Debye): 2.7443
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 971.4383
Zero-point vibrational energy (Hartree): 0.12735
Internal energy at 0 K (Hartree): -437.905474
Internal energy at 298.15 K (Hartree): -437.898644
Enthalpy at 298.15 K (Hartree): -437.897699
Free energy at 298.15 K (Hartree): -437.936945
Heat capacity at 298.15 K (cal/mol K): 26.543
Atomization energy at 0 K (kcal/mol): -1637.7432692081
Atomization energy at 298.15 K (kcal/mol): -1647.677991696
Atomization enthalpy at 298.15 K (kcal/mol): -1656.56728419
Atomization free energy at 298.15 K (kcal/mol): -1527.729018837