Molecule SMILES: N#CC12CC1OCOC2
Rotational constants A, B, C (GHz): 3.20334, 1.37024, 1.17828
Dipole moment mu (Debye): 2.5473
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1047.5745
Zero-point vibrational energy (Hartree): 0.125997
Internal energy at 0 K (Hartree): -437.878468
Internal energy at 298.15 K (Hartree): -437.871038
Enthalpy at 298.15 K (Hartree): -437.870094
Free energy at 298.15 K (Hartree): -437.910428
Heat capacity at 298.15 K (cal/mol K): 28.333
Atomization energy at 0 K (kcal/mol): -1620.796761154
Atomization energy at 298.15 K (kcal/mol): -1630.354978242
Atomization enthalpy at 298.15 K (kcal/mol): -1639.244898245
Atomization free energy at 298.15 K (kcal/mol): -1511.089362684