Molecule SMILES: N#CC1OC2CCC1O2
Rotational constants A, B, C (GHz): 3.19364, 1.50835, 1.39902
Dipole moment mu (Debye): 3.1501
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 955.5462
Zero-point vibrational energy (Hartree): 0.127055
Internal energy at 0 K (Hartree): -437.903818
Internal energy at 298.15 K (Hartree): -437.896969
Enthalpy at 298.15 K (Hartree): -437.896024
Free energy at 298.15 K (Hartree): -437.935284
Heat capacity at 298.15 K (cal/mol K): 26.688
Atomization energy at 0 K (kcal/mol): -1636.704114304
Atomization energy at 298.15 K (kcal/mol): -1646.626914121
Atomization enthalpy at 298.15 K (kcal/mol): -1655.516206615
Atomization free energy at 298.15 K (kcal/mol): -1526.686726388